Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APF_opt_IR.com Output=isavuconazole_2113413_APF_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-98970.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 98972. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 27-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-31g(d,p) nosymm opt=(vtight, maxcycles=200) freq int=ultrafine EmpiricalDispersion=PFD ---------------------------------------------------------------------- 1/6=200,7=1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-43,75=-5,124=11/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/6=200,7=1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-43,75=-5,124=11/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/6=200,7=1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.19628 5.31687 7.77368 F -0.04179 7.4038 1.28676 F 3.03845 10.14144 4.86149 O 2.71151 5.90307 5.08671 H 1.75682 5.75511 5.07057 N 4.76998 6.20903 1.5154 N 4.78062 8.21188 2.57397 N 4.6881 7.20051 3.46558 N 1.89215 7.699 8.79095 N -0.15322 9.19396 15.95652 C 4.83131 7.56418 1.4253 C 4.66911 6.01829 2.814 C 4.43733 7.47644 4.85246 C 2.93845 7.29556 5.18867 C 2.08565 8.09086 4.13934 C 1.3389 7.38919 3.18939 C 0.67222 8.08975 2.1918 C 0.66992 9.49143 2.16509 C 1.45069 10.13006 3.09221 C 2.17437 9.48066 4.04678 C 2.58306 7.82063 6.51755 C 2.21686 7.09603 7.64258 C 1.74801 5.47837 9.40625 C 1.64148 6.81791 9.77615 C 1.26543 7.30583 11.11061 C 1.19801 6.44834 12.21709 C 0.83307 6.92991 13.46486 C 0.53109 8.28922 13.62513 C 0.60305 9.15639 12.52602 C 0.96837 8.66524 11.28241 C 0.15385 8.78934 14.91088 H 4.92342 8.08995 0.48533 H 4.57992 5.07278 3.32797 H 1.3304 6.30641 3.15428 H 0.00944 10.00985 1.47195 H 2.59276 8.89692 6.64853 H 1.56292 4.60393 10.01542 H 1.44667 5.39653 12.11351 H 0.78411 6.26494 14.32108 H 0.37041 10.20837 12.65713 H 1.02952 9.32488 10.42328 H 4.74492 8.50263 5.04468 H 5.01143 6.79051 5.48164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7841 estimate D2E/DX2 ! ! R2 R(1,23) 1.7007 estimate D2E/DX2 ! ! R3 R(2,17) 1.3414 estimate D2E/DX2 ! ! R4 R(3,20) 1.3591 estimate D2E/DX2 ! ! R5 R(4,5) 0.9662 estimate D2E/DX2 ! ! R6 R(4,14) 1.4145 estimate D2E/DX2 ! ! R7 R(6,11) 1.3595 estimate D2E/DX2 ! ! R8 R(6,12) 1.3164 estimate D2E/DX2 ! ! R9 R(7,8) 1.3515 estimate D2E/DX2 ! ! R10 R(7,11) 1.3197 estimate D2E/DX2 ! ! R11 R(8,12) 1.35 estimate D2E/DX2 ! ! R12 R(8,13) 1.4361 estimate D2E/DX2 ! ! R13 R(9,22) 1.3371 estimate D2E/DX2 ! ! R14 R(9,24) 1.3453 estimate D2E/DX2 ! ! R15 R(10,31) 1.1625 estimate D2E/DX2 ! ! R16 R(11,32) 1.0809 estimate D2E/DX2 ! ! R17 R(12,33) 1.0799 estimate D2E/DX2 ! ! R18 R(13,14) 1.5467 estimate D2E/DX2 ! ! R19 R(13,42) 1.0884 estimate D2E/DX2 ! ! R20 R(13,43) 1.0936 estimate D2E/DX2 ! ! R21 R(14,15) 1.5687 estimate D2E/DX2 ! ! R22 R(14,21) 1.4724 estimate D2E/DX2 ! ! R23 R(15,16) 1.3973 estimate D2E/DX2 ! ! R24 R(15,20) 1.3957 estimate D2E/DX2 ! ! R25 R(16,17) 1.3894 estimate D2E/DX2 ! ! R26 R(16,34) 1.0834 estimate D2E/DX2 ! ! R27 R(17,18) 1.4019 estimate D2E/DX2 ! ! R28 R(18,19) 1.37 estimate D2E/DX2 ! ! R29 R(18,35) 1.0888 estimate D2E/DX2 ! ! R30 R(19,20) 1.3626 estimate D2E/DX2 ! ! R31 R(21,22) 1.3874 estimate D2E/DX2 ! ! R32 R(21,36) 1.0843 estimate D2E/DX2 ! ! R33 R(23,24) 1.3937 estimate D2E/DX2 ! ! R34 R(23,37) 1.0817 estimate D2E/DX2 ! ! R35 R(24,25) 1.4698 estimate D2E/DX2 ! ! R36 R(25,26) 1.4015 estimate D2E/DX2 ! ! R37 R(25,30) 1.4021 estimate D2E/DX2 ! ! R38 R(26,27) 1.3864 estimate D2E/DX2 ! ! R39 R(26,38) 1.0858 estimate D2E/DX2 ! ! R40 R(27,28) 1.4016 estimate D2E/DX2 ! ! R41 R(27,39) 1.0852 estimate D2E/DX2 ! ! R42 R(28,29) 1.4019 estimate D2E/DX2 ! ! R43 R(28,31) 1.4302 estimate D2E/DX2 ! ! R44 R(29,30) 1.3861 estimate D2E/DX2 ! ! R45 R(29,40) 1.0853 estimate D2E/DX2 ! ! R46 R(30,41) 1.0849 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.7896 estimate D2E/DX2 ! ! A2 A(5,4,14) 108.0877 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.314 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.0982 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.748 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.3503 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.1901 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.2641 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.455 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.1142 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.4291 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.3744 estimate D2E/DX2 ! ! A13 A(6,12,33) 127.0649 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.5607 estimate D2E/DX2 ! ! A15 A(8,13,14) 110.8953 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.5994 estimate D2E/DX2 ! ! A17 A(8,13,43) 110.0851 estimate D2E/DX2 ! ! A18 A(14,13,42) 110.2265 estimate D2E/DX2 ! ! A19 A(14,13,43) 108.0778 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.9627 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.7692 estimate D2E/DX2 ! ! A22 A(4,14,15) 111.3236 estimate D2E/DX2 ! ! A23 A(4,14,21) 112.1717 estimate D2E/DX2 ! ! A24 A(13,14,15) 108.7911 estimate D2E/DX2 ! ! A25 A(13,14,21) 112.854 estimate D2E/DX2 ! ! A26 A(15,14,21) 106.9602 estimate D2E/DX2 ! ! A27 A(14,15,16) 119.3874 estimate D2E/DX2 ! ! A28 A(14,15,20) 120.9731 estimate D2E/DX2 ! ! A29 A(16,15,20) 119.2704 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.4308 estimate D2E/DX2 ! ! A31 A(15,16,34) 121.8781 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.4837 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.8155 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.8372 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.2378 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.8867 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.2868 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.6812 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.6825 estimate D2E/DX2 ! ! A40 A(3,20,15) 119.0004 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.7296 estimate D2E/DX2 ! ! A42 A(15,20,19) 119.162 estimate D2E/DX2 ! ! A43 A(14,21,22) 127.5408 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.4423 estimate D2E/DX2 ! ! A45 A(22,21,36) 115.0134 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.5694 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.694 estimate D2E/DX2 ! ! A48 A(9,22,21) 121.6705 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.4809 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.5944 estimate D2E/DX2 ! ! A51 A(24,23,37) 127.9105 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.8894 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.6805 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.4209 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.7368 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.1651 estimate D2E/DX2 ! ! A57 A(26,25,30) 119.098 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.7116 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.4234 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.8581 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.7684 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.6067 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.624 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.9468 estimate D2E/DX2 ! ! A65 A(27,28,31) 119.9164 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.1366 estimate D2E/DX2 ! ! A67 A(28,29,30) 119.8531 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.5949 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.552 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.6199 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.7221 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.658 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9062 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9597 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.2321 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 176.8359 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.2658 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 178.4645 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -166.1945 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -48.7739 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 71.0428 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.2618 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.7859 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.8057 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.0703 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.8609 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -172.0534 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.3722 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.1605 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 1.108 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -178.7745 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 171.2924 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -8.5902 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 98.3482 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -22.2718 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -142.097 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -70.9362 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 168.4438 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 48.6186 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.6839 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.5183 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.9141 estimate D2E/DX2 ! ! D29 D(22,9,24,25) -179.8719 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 69.1409 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -49.9985 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -168.5395 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -171.8087 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 69.0519 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -49.4891 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -51.6093 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -170.7487 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 70.7103 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -5.791 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -178.7645 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 109.1629 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -63.8106 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -128.6509 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 58.3756 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 7.5168 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -171.7685 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -110.5492 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 70.1656 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 129.8476 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -49.4377 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -174.7011 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -0.0147 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.6069 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 173.0795 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 1.5348 estimate D2E/DX2 ! ! D56 D(14,15,20,19) 177.8219 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -171.4468 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 4.8403 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.9552 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -3.7663 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 5.1779 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -178.6332 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -178.1434 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 6.0769 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 5.7061 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -170.0736 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.3934 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 173.1828 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 173.3398 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -2.842 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 4.434 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -178.7475 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.266 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.5525 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.7294 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.6182 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -177.8853 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 1.0035 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -169.8901 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 10.001 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 11.27 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -168.8388 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.6113 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 1.3615 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.4974 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -178.5298 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.6357 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.3351 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.4702 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.5589 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.1655 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.828 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 178.8768 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.7858 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.1995 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.9806 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.4664 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.3536 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.226 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.8471 estimate D2E/DX2 ! ! D101 D(31,28,29,30) -179.9544 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0275 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.112 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9177 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.8142 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.1561 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 200 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196278 5.316872 7.773675 2 9 0 -0.041794 7.403803 1.286758 3 9 0 3.038451 10.141444 4.861485 4 8 0 2.711505 5.903071 5.086711 5 1 0 1.756819 5.755110 5.070573 6 7 0 4.769975 6.209032 1.515404 7 7 0 4.780615 8.211884 2.573968 8 7 0 4.688098 7.200507 3.465584 9 7 0 1.892147 7.698997 8.790954 10 7 0 -0.153216 9.193956 15.956519 11 6 0 4.831314 7.564183 1.425297 12 6 0 4.669106 6.018289 2.814003 13 6 0 4.437328 7.476444 4.852458 14 6 0 2.938450 7.295562 5.188675 15 6 0 2.085648 8.090861 4.139340 16 6 0 1.338898 7.389188 3.189386 17 6 0 0.672215 8.089750 2.191799 18 6 0 0.669922 9.491434 2.165089 19 6 0 1.450689 10.130058 3.092211 20 6 0 2.174368 9.480656 4.046778 21 6 0 2.583061 7.820628 6.517547 22 6 0 2.216858 7.096029 7.642583 23 6 0 1.748011 5.478374 9.406247 24 6 0 1.641475 6.817907 9.776150 25 6 0 1.265429 7.305828 11.110614 26 6 0 1.198006 6.448345 12.217089 27 6 0 0.833073 6.929911 13.464855 28 6 0 0.531094 8.289218 13.625128 29 6 0 0.603047 9.156390 12.526023 30 6 0 0.968369 8.665240 11.282409 31 6 0 0.153850 8.789335 14.910875 32 1 0 4.923421 8.089954 0.485333 33 1 0 4.579924 5.072785 3.327971 34 1 0 1.330400 6.306409 3.154280 35 1 0 0.009437 10.009854 1.471947 36 1 0 2.592764 8.896920 6.648533 37 1 0 1.562918 4.603927 10.015420 38 1 0 1.446668 5.396531 12.113515 39 1 0 0.784106 6.264935 14.321084 40 1 0 0.370413 10.208367 12.657128 41 1 0 1.029516 9.324879 10.423283 42 1 0 4.744915 8.502625 5.044676 43 1 0 5.011429 6.790506 5.481639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.172471 0.000000 3 F 5.697947 5.455388 0.000000 4 O 2.798011 4.926712 4.256927 0.000000 5 H 2.773434 4.502272 4.574519 0.966219 0.000000 6 N 6.825381 4.963152 5.445943 4.133418 4.682348 7 N 6.488208 5.056237 3.462813 3.990703 4.627323 8 N 5.321362 5.211573 3.649518 2.866760 3.641093 9 N 2.608040 7.755013 4.766580 4.197394 4.199791 10 N 9.354723 14.779004 11.583793 11.712783 11.574874 11 C 7.231578 4.877714 4.654462 4.545199 5.100324 12 C 5.586162 5.142442 4.883813 3.001779 3.693614 13 C 4.268438 5.725559 3.009844 2.347092 3.193070 14 C 3.338901 4.911062 2.866374 1.414543 1.945043 15 C 4.573363 3.624263 2.373651 2.464880 2.535953 16 C 5.103460 2.350855 3.641333 2.773524 2.526605 17 C 6.416304 1.341429 4.115306 4.161825 3.861897 18 C 7.156324 2.374070 3.647327 5.057696 4.856264 19 C 6.755647 3.594389 2.377277 4.840982 4.811216 20 C 5.588143 4.103950 1.359054 3.764185 3.886154 21 C 2.827765 5.867262 2.887232 2.396000 2.653823 22 C 1.784099 6.752240 4.205244 2.863618 2.936824 23 C 1.700681 8.534447 6.638096 4.446018 4.344506 24 C 2.563361 8.674471 6.095193 4.896195 4.825484 25 C 3.994695 9.910932 7.087732 6.351871 6.255261 26 C 4.692623 11.041836 8.433927 7.309603 7.201773 27 C 6.070400 12.218675 9.444343 8.647324 8.526279 28 C 6.771055 12.383357 9.301560 9.129757 9.005805 29 C 6.313881 11.393352 8.102263 8.388864 8.275484 30 C 5.003053 10.125448 6.905989 7.003911 6.904884 31 C 8.195678 13.695785 10.542265 10.553972 10.421496 32 H 8.261188 5.076066 5.187719 5.554071 6.041795 33 H 5.050310 5.564214 5.515352 2.696948 3.387056 34 H 4.802889 2.564143 4.532050 2.409237 2.039103 35 H 8.155865 2.613125 4.547660 6.101914 5.840060 36 H 3.773578 6.157834 2.222840 3.378834 3.613825 37 H 2.436156 9.306124 7.707421 5.224864 5.080781 38 H 4.404824 11.111405 8.811351 7.157679 7.058881 39 H 6.764733 13.110026 10.468687 9.440310 9.315473 40 H 7.149029 11.718396 8.239840 9.018176 8.905585 41 H 4.944277 9.397570 5.969606 6.558724 6.474853 42 H 4.908361 6.184007 2.373037 3.300637 4.059338 43 H 3.917921 6.596076 3.937768 2.496630 3.439986 6 7 8 9 10 6 N 0.000000 7 N 2.265411 0.000000 8 N 2.189276 1.351452 0.000000 9 N 7.964642 6.874388 6.035346 0.000000 10 N 15.546491 14.296847 13.543841 7.600246 0.000000 11 C 1.359528 1.319671 2.077388 7.931569 15.448563 12 C 1.316403 2.209504 1.350021 6.801487 14.354977 13 C 3.585096 2.418726 1.436122 4.694595 12.137673 14 C 4.245933 3.327148 2.457508 3.772787 11.362604 15 C 4.199039 3.118955 2.831859 4.672099 12.077874 16 C 3.995907 3.591794 3.365862 5.637342 12.980111 17 C 4.559194 4.127944 4.305879 6.722334 13.833587 18 C 5.292135 4.324607 4.804724 6.971998 13.819175 19 C 5.373865 3.877676 4.382065 6.211330 12.997662 20 C 4.883498 3.251380 3.443211 5.075546 12.138442 21 C 5.692211 4.531461 3.759017 2.379188 9.923076 22 C 6.696827 5.788682 4.854407 1.337073 8.896071 23 C 8.481246 7.959196 6.848455 2.308793 7.766999 24 C 8.854274 7.979273 7.017944 1.345276 6.860283 25 C 10.273892 9.276411 8.376887 2.434785 5.390768 26 C 11.284604 10.437190 9.451737 3.712730 4.831927 27 C 12.601914 11.654954 10.720068 4.853708 3.508141 28 C 12.997719 11.840293 11.030970 5.056685 2.592723 29 C 12.136059 10.834554 10.129397 4.211474 3.513068 30 C 10.764737 9.517126 8.779782 2.827426 4.835783 31 C 14.401570 13.188619 12.412835 6.454762 1.162488 32 H 2.149991 2.097059 3.119037 8.850130 16.320192 33 H 2.147691 3.234616 2.134910 6.630635 14.102017 34 H 3.811309 3.983915 3.488618 5.833263 13.207436 35 H 6.091868 5.216444 5.810068 7.902691 14.508445 36 H 6.189831 4.675259 4.171260 2.552617 9.709132 37 H 9.225608 8.873902 7.707745 3.344722 7.701308 38 H 11.136628 10.490204 9.409990 4.066843 5.634602 39 H 13.411775 12.560152 11.574037 5.819504 3.483157 40 H 12.628889 11.185077 10.591228 4.853856 3.491303 41 H 10.151347 8.770476 8.142957 2.460106 5.659743 42 H 4.209152 2.488012 2.047504 4.776893 11.980732 43 H 4.015897 3.244710 2.082576 4.637547 11.923642 11 12 13 14 15 11 C 0.000000 12 C 2.084371 0.000000 13 C 3.450849 2.516989 0.000000 14 C 4.221150 3.204007 1.546737 0.000000 15 C 3.896422 3.567398 2.533070 1.568718 0.000000 16 C 3.916580 3.620851 3.517626 2.562126 1.397281 17 C 4.261672 4.544582 4.650949 3.840289 2.406389 18 C 4.645296 5.336412 5.047325 4.371515 2.804203 19 C 4.559709 5.228982 4.365793 3.826612 2.378650 20 C 4.195759 4.442008 3.128414 2.581160 1.395697 21 C 5.572380 4.616952 2.515808 1.472378 2.444650 22 C 6.760857 5.521796 3.586084 2.565575 3.644121 23 C 8.806414 7.230628 5.653468 4.744179 5.888921 24 C 8.970437 7.633966 5.700281 4.791161 5.795803 25 C 10.324129 9.059610 7.018160 6.153736 7.063122 26 C 11.441538 10.032523 8.110979 7.290098 8.290705 27 C 12.701936 11.357238 9.352151 8.547600 9.480611 28 C 12.955827 11.796639 9.637375 8.829295 9.614372 29 C 11.984969 10.986530 8.741140 7.921708 8.583118 30 C 10.644122 9.613309 7.402107 6.549109 7.252700 31 C 14.326217 13.206080 11.011068 10.222843 10.965659 32 H 1.080949 3.127167 4.436717 5.166488 4.626524 33 H 3.144905 1.079858 2.849907 3.331275 3.998564 34 H 4.102167 3.368347 3.729047 2.775430 2.173709 35 H 5.406846 6.280623 6.119823 5.455324 3.886923 36 H 5.836907 5.225068 2.940417 2.194318 2.683831 37 H 9.655866 7.969268 6.570370 5.695126 6.852756 38 H 11.418956 9.861623 8.123610 7.333835 8.441278 39 H 13.578264 12.147715 10.220991 9.439507 10.425734 40 H 12.371151 11.529207 9.214992 8.417662 8.943074 41 H 9.925597 9.059873 6.787045 5.929863 6.490466 42 H 3.740059 3.339697 1.088396 2.177396 2.839170 43 H 4.133392 2.798175 1.093605 2.153637 3.471726 16 17 18 19 20 16 C 0.000000 17 C 1.389400 0.000000 18 C 2.432314 1.401940 0.000000 19 C 2.744869 2.362122 1.370034 0.000000 20 C 2.409848 2.762613 2.409196 1.362583 0.000000 21 C 3.579209 4.736650 5.039403 4.283534 3.004567 22 C 4.548375 5.751908 6.175267 5.522520 4.314866 23 C 6.516743 7.747573 8.348730 7.848160 6.702533 24 C 6.618412 7.751092 8.125264 7.462023 6.340340 25 C 7.922007 8.972831 9.227888 8.503257 7.446733 26 C 9.077690 10.172370 10.515796 9.842879 8.769388 27 C 10.298158 11.333706 11.587611 10.872632 9.849139 28 C 10.505585 11.435940 11.523762 10.732040 9.791050 29 C 9.530859 10.389355 10.366565 9.521730 8.629704 30 C 8.201379 9.113621 9.159541 8.334127 7.380630 31 C 11.864150 12.748844 12.775537 11.964955 11.071993 32 H 4.544423 4.580915 4.783093 4.797677 4.709059 33 H 3.986123 5.065881 6.013723 5.951782 5.072742 34 H 1.083381 2.130700 3.399870 3.826044 3.403627 35 H 3.403668 2.155055 1.088782 2.171845 3.405397 36 H 3.976322 4.919605 4.914472 3.933496 2.699061 37 H 7.375812 8.611234 9.290472 8.858981 7.731820 38 H 9.144527 10.309881 10.786229 10.187749 9.070935 39 H 11.202073 12.266296 12.577422 11.894162 10.855186 40 H 9.925919 10.681888 10.520769 9.626046 8.827341 41 H 7.494790 8.331299 8.267697 7.387172 6.480337 42 H 4.035195 4.989615 5.086780 4.160839 2.925757 43 H 4.370392 5.598202 6.094522 5.435149 4.164691 21 22 23 24 25 21 C 0.000000 22 C 1.387391 0.000000 23 C 3.811568 2.438675 0.000000 24 C 3.537022 2.227224 1.393746 0.000000 25 C 4.805979 3.602287 2.545062 1.469786 0.000000 26 C 6.023812 4.731137 3.023935 2.508271 1.401467 27 C 7.219482 5.986761 4.406401 3.777910 2.422952 28 C 7.412682 6.329008 5.213510 4.267591 2.798050 29 C 6.465795 5.540529 4.956990 3.756147 2.422130 30 C 5.101422 4.155657 3.779410 2.476798 1.402055 31 C 8.791326 7.742826 6.618515 5.697803 4.228284 32 H 6.475911 7.716191 9.822743 9.935218 11.264651 33 H 4.659560 5.319161 6.717862 7.297873 8.748822 34 H 3.895328 4.642647 6.320374 6.648877 8.019122 35 H 6.072424 7.172157 9.301079 9.044991 10.089260 36 H 1.084277 2.091088 4.472701 3.874175 4.919711 37 H 4.860347 3.502651 1.081669 2.228257 2.930566 38 H 6.203426 4.844659 2.725217 2.742542 2.164272 39 H 8.157917 6.880834 5.069853 4.658034 3.409142 40 H 6.949213 6.183985 5.902443 4.627186 3.408444 41 H 4.464420 3.756307 4.043043 2.660486 2.145844 42 H 2.703346 3.888278 6.095148 5.903936 7.094699 43 H 2.833942 3.545793 5.270117 5.458953 6.781108 26 27 28 29 30 26 C 0.000000 27 C 1.386363 0.000000 28 C 2.411671 1.401640 0.000000 29 C 2.789789 2.427247 1.401855 0.000000 30 C 2.416813 2.791548 2.412661 1.386097 0.000000 31 C 3.718465 2.451484 1.430236 2.454389 3.720834 32 H 12.418039 13.658134 13.855918 12.836710 11.513047 33 H 9.609680 10.965593 11.522583 10.821069 9.445748 34 H 9.064887 10.341375 10.686865 9.822474 8.471224 35 H 11.382228 12.409443 12.285460 11.102854 9.948503 36 H 6.240968 7.309438 7.300182 6.210571 4.915805 37 H 2.895235 4.223917 5.260801 5.286719 4.295697 38 H 1.085759 2.133981 3.389821 3.875358 3.406459 39 H 2.152149 1.085228 2.155479 3.408158 3.876721 40 H 3.875088 3.408042 2.155452 1.085340 2.151429 41 H 3.394198 3.876290 3.401886 2.152157 1.084878 42 H 8.261001 9.416759 9.561694 8.576306 7.293700 43 H 7.747616 9.011650 9.414667 8.640288 7.315046 31 32 33 34 35 31 C 0.000000 32 H 15.209675 0.000000 33 H 12.944750 4.159554 0.000000 34 H 12.073389 4.818102 3.480144 0.000000 35 H 13.495010 5.367184 6.979171 4.276762 0.000000 36 H 8.615461 6.638388 5.440491 4.529251 5.891455 37 H 6.593072 10.689618 7.351471 7.073030 10.228797 38 H 4.583418 12.432094 9.333161 9.006070 11.687230 39 H 2.667896 14.556532 11.690936 11.180236 13.406150 40 H 2.672064 13.167010 11.451085 10.317508 11.192765 41 H 4.603486 10.744784 9.001619 7.876554 9.035274 42 H 10.885861 4.581459 3.839023 4.478379 6.120530 43 H 10.793604 5.163273 2.788377 4.381886 7.173685 36 37 38 39 40 36 H 0.000000 37 H 5.552144 0.000000 38 H 6.590318 2.245827 0.000000 39 H 8.310633 4.680196 2.463021 0.000000 40 H 6.539262 6.309551 4.960605 4.300064 0.000000 41 H 4.107996 4.768465 4.296838 4.961485 2.490990 42 H 2.712855 7.073418 8.396114 10.331844 8.944006 43 H 3.412999 6.101518 7.657184 9.812353 9.203719 41 42 43 41 H 0.000000 42 H 6.588604 0.000000 43 H 6.833632 1.786986 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3431990 0.0578444 0.0549983 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2817.9808278793 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2817.9357033486 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 13 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RAPF) = -1753.56379381 A.U. after 22 cycles NFock= 22 Conv=0.49D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04409 -24.76381 -24.76298 -19.24837 -14.46416 Alpha occ. eigenvalues -- -14.40808 -14.39230 -14.37901 -14.35973 -10.33281 Alpha occ. eigenvalues -- -10.32038 -10.31154 -10.30652 -10.29733 -10.29260 Alpha occ. eigenvalues -- -10.28171 -10.27895 -10.27638 -10.27506 -10.26706 Alpha occ. eigenvalues -- -10.26327 -10.26073 -10.25833 -10.25600 -10.25597 Alpha occ. eigenvalues -- -10.25302 -10.24837 -10.23885 -10.23470 -10.22630 Alpha occ. eigenvalues -- -8.05947 -6.00588 -6.00224 -5.99968 -1.25093 Alpha occ. eigenvalues -- -1.24643 -1.11255 -1.10137 -1.02543 -0.93550 Alpha occ. eigenvalues -- -0.93203 -0.91278 -0.90050 -0.87116 -0.85920 Alpha occ. eigenvalues -- -0.85767 -0.83145 -0.80158 -0.79832 -0.77510 Alpha occ. eigenvalues -- -0.76797 -0.74148 -0.69381 -0.68372 -0.65838 Alpha occ. eigenvalues -- -0.65240 -0.63870 -0.63325 -0.62307 -0.61001 Alpha occ. eigenvalues -- -0.59881 -0.59063 -0.57352 -0.56411 -0.55583 Alpha occ. eigenvalues -- -0.54533 -0.53807 -0.52499 -0.51988 -0.51253 Alpha occ. eigenvalues -- -0.49956 -0.48702 -0.48320 -0.47964 -0.47598 Alpha occ. eigenvalues -- -0.47045 -0.46506 -0.46023 -0.45420 -0.45113 Alpha occ. eigenvalues -- -0.44640 -0.44123 -0.43673 -0.43133 -0.42797 Alpha occ. eigenvalues -- -0.42041 -0.40751 -0.40301 -0.39248 -0.39061 Alpha occ. eigenvalues -- -0.38170 -0.37604 -0.37471 -0.36794 -0.34811 Alpha occ. eigenvalues -- -0.34406 -0.33846 -0.33607 -0.32842 -0.32145 Alpha occ. eigenvalues -- -0.30019 -0.29784 -0.28454 -0.28011 -0.27415 Alpha occ. eigenvalues -- -0.27030 -0.25129 -0.20021 Alpha virt. eigenvalues -- -0.16391 -0.08175 -0.03666 -0.02602 -0.00867 Alpha virt. eigenvalues -- -0.00506 0.00217 0.00865 0.02985 0.03133 Alpha virt. eigenvalues -- 0.04923 0.05948 0.06864 0.09137 0.09550 Alpha virt. eigenvalues -- 0.09748 0.10412 0.11544 0.13106 0.13490 Alpha virt. eigenvalues -- 0.13641 0.14189 0.14903 0.15640 0.15928 Alpha virt. eigenvalues -- 0.16626 0.16750 0.17080 0.17684 0.18296 Alpha virt. eigenvalues -- 0.18985 0.19478 0.19867 0.21064 0.21709 Alpha virt. eigenvalues -- 0.22765 0.22953 0.24537 0.25126 0.26184 Alpha virt. eigenvalues -- 0.26648 0.27673 0.28667 0.29091 0.30874 Alpha virt. eigenvalues -- 0.31321 0.32314 0.33297 0.33998 0.34433 Alpha virt. eigenvalues -- 0.35339 0.36026 0.37820 0.39577 0.40015 Alpha virt. eigenvalues -- 0.40593 0.43340 0.43655 0.44321 0.46087 Alpha virt. eigenvalues -- 0.47036 0.47996 0.48887 0.48900 0.49411 Alpha virt. eigenvalues -- 0.49982 0.50681 0.51775 0.52300 0.52644 Alpha virt. eigenvalues -- 0.53082 0.53231 0.53791 0.54269 0.55186 Alpha virt. eigenvalues -- 0.55621 0.55929 0.56523 0.56665 0.56903 Alpha virt. eigenvalues -- 0.57880 0.58486 0.58868 0.59417 0.59753 Alpha virt. eigenvalues -- 0.60599 0.61131 0.61711 0.62106 0.62603 Alpha virt. eigenvalues -- 0.63386 0.63900 0.64613 0.65807 0.66077 Alpha virt. eigenvalues -- 0.66411 0.66533 0.67091 0.67256 0.68103 Alpha virt. eigenvalues -- 0.70030 0.70326 0.70791 0.71441 0.72065 Alpha virt. eigenvalues -- 0.72253 0.72444 0.73248 0.74136 0.75326 Alpha virt. eigenvalues -- 0.76010 0.76751 0.76903 0.77121 0.77955 Alpha virt. eigenvalues -- 0.78210 0.78298 0.79278 0.79632 0.80782 Alpha virt. eigenvalues -- 0.81373 0.82083 0.82373 0.83221 0.83843 Alpha virt. eigenvalues -- 0.84342 0.84736 0.84920 0.85641 0.86234 Alpha virt. eigenvalues -- 0.86540 0.87328 0.87912 0.87993 0.88299 Alpha virt. eigenvalues -- 0.89284 0.89530 0.90104 0.90651 0.92228 Alpha virt. eigenvalues -- 0.92317 0.93032 0.93979 0.94630 0.95454 Alpha virt. eigenvalues -- 0.96945 0.98148 0.98253 0.99817 1.00648 Alpha virt. eigenvalues -- 1.01390 1.02315 1.03700 1.04426 1.05735 Alpha virt. eigenvalues -- 1.06572 1.09468 1.09914 1.10408 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-0.000007 0.017738 4 O 0.000000 0.000000 0.004563 0.008766 -0.000000 0.002680 5 H 0.000000 0.000000 -0.000172 0.000608 -0.000000 -0.000039 6 N 0.000000 -0.043463 -0.030858 0.000121 0.000000 -0.000000 7 N 0.000000 -0.051027 0.002886 -0.000093 -0.000002 -0.000012 8 N 0.000000 0.005760 -0.046301 0.000073 -0.000000 0.000050 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000529 10 N 0.863529 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404959 0.006172 -0.000048 0.000001 -0.000000 12 C 0.000000 0.006350 0.391629 0.001310 -0.000000 -0.000005 13 C 0.000000 -0.000136 0.002575 -0.000793 0.000001 -0.001294 14 C 0.000000 0.000001 -0.000463 -0.009352 0.000012 -0.025110 15 C -0.000000 -0.000003 0.000131 -0.045894 0.000525 -0.008759 16 C -0.000000 0.000004 0.000041 0.358227 0.005132 -0.000233 17 C -0.000000 0.000010 -0.000001 -0.016712 -0.042993 0.000010 18 C -0.000000 0.000011 0.000000 0.006114 0.366298 -0.000019 19 C 0.000000 0.000002 0.000000 0.000144 -0.032261 0.000197 20 C 0.000000 -0.000000 -0.000007 0.003447 0.002783 0.000076 21 C -0.000000 -0.000000 0.000038 0.000590 0.000002 0.352819 22 C 0.000000 -0.000000 -0.000000 -0.000016 -0.000000 -0.026896 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000057 24 C -0.000002 0.000000 -0.000000 -0.000000 0.000000 0.000397 25 C 0.001097 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005366 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041386 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.239575 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041431 -0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C 0.004916 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.715260 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.527354 -0.000110 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000110 0.503640 0.000125 0.000000 -0.000001 34 H -0.000000 0.000000 0.000125 0.548126 -0.000129 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000129 0.542819 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.479147 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000213 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.005335 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005573 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000076 42 H 0.000000 -0.000023 -0.000107 -0.000004 -0.000000 0.000568 43 H 0.000000 0.000006 0.001099 -0.000012 -0.000000 0.000065 37 38 39 40 41 42 1 S -0.029129 -0.000011 -0.000000 -0.000000 0.000100 -0.000018 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.011414 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002852 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000217 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000170 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004949 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028434 9 N 0.004096 0.000007 0.000001 -0.000003 0.015447 0.000002 10 N 0.000000 -0.000000 0.000574 0.000528 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000168 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003973 13 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.375383 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.030627 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.005918 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000085 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000014 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000010 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000078 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000837 21 C -0.000085 0.000000 0.000000 -0.000000 -0.000036 -0.000536 22 C 0.002672 -0.000005 -0.000000 0.000000 -0.000342 0.000157 23 C 0.358659 0.004629 0.000005 0.000002 0.000603 0.000000 24 C -0.006922 -0.010790 -0.000169 -0.000164 -0.011324 0.000000 25 C -0.004790 -0.036904 0.002676 0.002732 -0.036376 0.000000 26 C 0.002470 0.369489 -0.030711 0.000531 0.004457 0.000000 27 C 0.000061 -0.032812 0.377587 0.004081 0.000481 -0.000000 28 C 0.000001 0.003437 -0.036769 -0.038193 0.003297 0.000000 29 C 0.000001 0.000530 0.004029 0.378694 -0.033826 0.000000 30 C -0.000193 0.004722 0.000553 -0.029947 0.375948 -0.000000 31 C 0.000000 -0.000213 -0.005335 -0.005573 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000023 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000107 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000076 0.000568 37 H 0.482785 0.002590 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002590 0.566792 -0.004419 0.000016 -0.000139 0.000000 39 H -0.000002 -0.004419 0.531536 -0.000139 0.000014 0.000000 40 H 0.000000 0.000016 -0.000139 0.528271 -0.003941 0.000000 41 H -0.000009 -0.000139 0.000014 -0.003941 0.514635 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.489243 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018273 43 1 S 0.000956 2 F -0.000000 3 F 0.000134 4 O -0.001715 5 H -0.000323 6 N 0.000080 7 N 0.002824 8 N -0.036855 9 N -0.000020 10 N 0.000000 11 C -0.000263 12 C -0.000445 13 C 0.382060 14 C -0.042079 15 C 0.006251 16 C 0.000047 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000010 21 C -0.001492 22 C 0.001044 23 C -0.000001 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.001099 34 H -0.000012 35 H -0.000000 36 H 0.000065 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018273 43 H 0.534278 Mulliken charges: 1 1 S 0.351661 2 F -0.288102 3 F -0.297758 4 O -0.556221 5 H 0.334960 6 N -0.473491 7 N -0.261684 8 N -0.300426 9 N -0.492907 10 N -0.477485 11 C 0.198039 12 C 0.276310 13 C -0.071777 14 C 0.149118 15 C -0.020353 16 C -0.218298 17 C 0.362137 18 C -0.209141 19 C -0.089235 20 C 0.341458 21 C -0.107622 22 C 0.047719 23 C -0.378403 24 C 0.289971 25 C 0.055682 26 C -0.146797 27 C -0.112064 28 C 0.060381 29 C -0.107333 30 C -0.128966 31 C 0.264372 32 H 0.150305 33 H 0.165095 34 H 0.146225 35 H 0.157849 36 H 0.203539 37 H 0.187796 38 H 0.133082 39 H 0.160570 40 H 0.163105 41 H 0.171109 42 H 0.194951 43 H 0.172627 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.351661 2 F -0.288102 3 F -0.297758 4 O -0.221261 6 N -0.473491 7 N -0.261684 8 N -0.300426 9 N -0.492907 10 N -0.477485 11 C 0.348344 12 C 0.441406 13 C 0.295801 14 C 0.149118 15 C -0.020353 16 C -0.072073 17 C 0.362137 18 C -0.051292 19 C -0.089235 20 C 0.341458 21 C 0.095917 22 C 0.047719 23 C -0.190607 24 C 0.289971 25 C 0.055682 26 C -0.013715 27 C 0.048506 28 C 0.060381 29 C 0.055772 30 C 0.042144 31 C 0.264372 Electronic spatial extent (au): = 101894.4006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1566 Y= -4.9317 Z= 1.6251 Tot= 5.1949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8928 YY= -245.8107 ZZ= -220.9498 XY= -7.7200 XZ= 24.1260 YZ= -44.0450 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.3249 YY= -29.5929 ZZ= -4.7321 XY= -7.7200 XZ= 24.1260 YZ= -44.0450 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1138.8400 YYY= -4785.4034 ZZZ= -5277.4579 XYY= -487.3907 XXY= -1387.7052 XXZ= -1188.4578 XZZ= -75.6554 YZZ= -2352.7301 YYZ= -1903.3544 XYZ= 119.2328 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7409.1077 YYYY= -71032.2544 ZZZZ= -107174.9056 XXXY= -8316.3073 XXXZ= -5537.5730 YYYX= -9596.2581 YYYZ= -35360.8238 ZZZX= -2178.0457 ZZZY= -49793.4170 XXYY= -12223.7619 XXZZ= -12798.4421 YYZZ= -34412.5112 XXYZ= -9206.7796 YYXZ= -1360.0235 ZZXY= -874.1408 N-N= 2.817935703349D+03 E-N=-9.741542841159D+03 KE= 1.741056398651D+03 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000418 0.000000042 0.000000357 2 9 0.000000164 -0.000000518 0.000000088 3 9 -0.000000515 0.000000139 0.000000089 4 8 0.000000885 0.000000128 0.000000060 5 1 0.000000089 -0.000000110 0.000000050 6 7 0.000000402 0.000000508 0.000000042 7 7 -0.000000192 -0.000000081 -0.000000422 8 7 0.000000232 0.000000489 -0.000000232 9 7 -0.000000181 -0.000000013 0.000000767 10 7 -0.000000386 -0.000000258 -0.000000120 11 6 0.000000015 0.000001170 0.000000030 12 6 0.000000169 -0.000000085 0.000000695 13 6 0.000000270 0.000000628 0.000000460 14 6 -0.000000332 -0.000000039 0.000000260 15 6 -0.000000072 0.000000059 -0.000000226 16 6 0.000000226 0.000000415 0.000000106 17 6 -0.000000272 -0.000001049 0.000000027 18 6 -0.000000551 -0.000000302 -0.000000090 19 6 -0.000000460 -0.000000110 0.000000033 20 6 -0.000000665 -0.000000361 -0.000000445 21 6 -0.000000041 -0.000000163 0.000000191 22 6 0.000000242 -0.000000123 -0.000000421 23 6 0.000000567 0.000000384 0.000000047 24 6 0.000000283 -0.000000506 -0.000000867 25 6 0.000000190 0.000000411 -0.000000291 26 6 0.000000143 -0.000000084 0.000000741 27 6 0.000000203 0.000000150 -0.000000301 28 6 -0.000000111 -0.000000596 -0.000000425 29 6 -0.000000302 0.000000185 -0.000000353 30 6 -0.000000472 -0.000000105 0.000000376 31 6 -0.000000220 -0.000000179 0.000000262 32 1 -0.000000111 0.000000478 -0.000000127 33 1 0.000000581 0.000000670 -0.000000025 34 1 0.000000271 -0.000000627 0.000000045 35 1 -0.000000494 -0.000000712 -0.000000054 36 1 -0.000000288 0.000000184 -0.000000084 37 1 0.000000693 0.000000065 -0.000000003 38 1 0.000000483 0.000000055 0.000000006 39 1 0.000000284 -0.000000192 0.000000144 40 1 -0.000000519 -0.000000576 -0.000000088 41 1 -0.000000346 -0.000000291 0.000000042 42 1 -0.000000309 0.000000097 -0.000000134 43 1 0.000000028 0.000000825 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001170 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000134 Search for a local minimum. Step number 1 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01131 0.01166 0.01214 Eigenvalues --- 0.01389 0.01499 0.01505 0.01570 0.01689 Eigenvalues --- 0.01689 0.01786 0.01791 0.01832 0.01930 Eigenvalues --- 0.02033 0.02066 0.02066 0.02127 0.02130 Eigenvalues --- 0.02135 0.02153 0.02169 0.02169 0.02181 Eigenvalues --- 0.02198 0.02200 0.02203 0.02248 0.02251 Eigenvalues --- 0.02256 0.02313 0.02322 0.02453 0.02463 Eigenvalues --- 0.02513 0.02548 0.04499 0.05540 0.05765 Eigenvalues --- 0.06899 0.07546 0.09221 0.12656 0.15935 Eigenvalues --- 0.15966 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16881 0.17738 0.22000 0.22000 0.22037 Eigenvalues --- 0.22969 0.23128 0.23305 0.23471 0.23658 Eigenvalues --- 0.23910 0.24000 0.24650 0.24806 0.24945 Eigenvalues --- 0.24962 0.24967 0.24975 0.24992 0.24997 Eigenvalues --- 0.25000 0.25000 0.26119 0.27158 0.27930 Eigenvalues --- 0.34399 0.34917 0.34954 0.34999 0.35307 Eigenvalues --- 0.35357 0.35370 0.35411 0.35457 0.35483 Eigenvalues --- 0.35589 0.35766 0.35793 0.35880 0.36011 Eigenvalues --- 0.40122 0.40955 0.41579 0.42306 0.42344 Eigenvalues --- 0.43293 0.44005 0.44593 0.45316 0.45346 Eigenvalues --- 0.45822 0.46552 0.46699 0.46740 0.47776 Eigenvalues --- 0.47981 0.49863 0.51582 0.51733 0.53139 Eigenvalues --- 0.53911 0.54006 0.54157 0.55925 0.56886 Eigenvalues --- 0.58561 0.62082 1.26179 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37146 -0.00000 0.00000 -0.00000 -0.00000 3.37146 R2 3.21382 -0.00000 0.00000 -0.00000 -0.00000 3.21382 R3 2.53493 -0.00000 0.00000 -0.00000 -0.00000 2.53493 R4 2.56824 0.00000 0.00000 0.00000 0.00000 2.56824 R5 1.82589 0.00000 0.00000 0.00000 0.00000 1.82589 R6 2.67310 -0.00000 0.00000 -0.00000 -0.00000 2.67310 R7 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R8 2.48764 0.00000 0.00000 0.00000 0.00000 2.48764 R9 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R10 2.49382 -0.00000 0.00000 -0.00000 -0.00000 2.49382 R11 2.55117 -0.00000 0.00000 -0.00000 -0.00000 2.55117 R12 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R13 2.52670 0.00000 0.00000 0.00000 0.00000 2.52670 R14 2.54220 -0.00000 0.00000 -0.00000 -0.00000 2.54220 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04270 0.00000 0.00000 0.00000 0.00000 2.04270 R17 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 R18 2.92291 0.00000 0.00000 0.00000 0.00000 2.92291 R19 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R20 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R21 2.96445 0.00000 0.00000 0.00000 0.00000 2.96445 R22 2.78239 -0.00000 0.00000 -0.00000 -0.00000 2.78239 R23 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R24 2.63748 -0.00000 0.00000 -0.00000 -0.00000 2.63748 R25 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R26 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R27 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R28 2.58899 0.00000 0.00000 0.00000 0.00000 2.58899 R29 2.05750 -0.00000 0.00000 -0.00000 -0.00000 2.05750 R30 2.57491 -0.00000 0.00000 -0.00000 -0.00000 2.57491 R31 2.62179 -0.00000 0.00000 -0.00000 -0.00000 2.62179 R32 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R33 2.63380 -0.00000 0.00000 -0.00000 -0.00000 2.63380 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R36 2.64839 0.00000 0.00000 0.00000 0.00000 2.64839 R37 2.64950 -0.00000 0.00000 -0.00000 -0.00000 2.64950 R38 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R39 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R40 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R41 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R42 2.64912 0.00000 0.00000 0.00000 0.00000 2.64912 R43 2.70275 0.00000 0.00000 0.00000 0.00000 2.70276 R44 2.61934 -0.00000 0.00000 -0.00000 -0.00000 2.61934 R45 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R46 2.05012 -0.00000 0.00000 -0.00000 -0.00000 2.05012 A1 1.54967 -0.00000 0.00000 -0.00000 -0.00000 1.54967 A2 1.88649 -0.00000 0.00000 -0.00000 -0.00000 1.88649 A3 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A4 1.78195 0.00000 0.00000 0.00000 0.00000 1.78195 A5 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A6 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A7 2.25479 -0.00000 0.00000 -0.00000 -0.00000 2.25479 A8 1.95938 -0.00000 0.00000 -0.00000 -0.00000 1.95938 A9 2.01507 -0.00000 0.00000 -0.00000 -0.00000 2.01507 A10 2.14875 0.00000 0.00000 0.00000 0.00000 2.14875 A11 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A12 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A13 2.21770 0.00000 0.00000 0.00000 0.00000 2.21770 A14 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A15 1.93549 0.00000 0.00000 0.00000 0.00000 1.93549 A16 1.87796 -0.00000 0.00000 -0.00000 -0.00000 1.87796 A17 1.92135 -0.00000 0.00000 -0.00000 -0.00000 1.92135 A18 1.92381 0.00000 0.00000 0.00000 0.00000 1.92382 A19 1.88631 0.00000 0.00000 0.00000 0.00000 1.88631 A20 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A21 1.82857 -0.00000 0.00000 -0.00000 -0.00000 1.82857 A22 1.94296 0.00000 0.00000 0.00000 0.00000 1.94296 A23 1.95777 0.00000 0.00000 0.00000 0.00000 1.95777 A24 1.89876 -0.00000 0.00000 -0.00000 -0.00000 1.89876 A25 1.96967 0.00000 0.00000 -0.00000 -0.00000 1.96967 A26 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A27 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A28 2.11138 0.00000 0.00000 0.00000 0.00000 2.11138 A29 2.08166 -0.00000 0.00000 -0.00000 -0.00000 2.08166 A30 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A31 2.12717 -0.00000 0.00000 -0.00000 -0.00000 2.12717 A32 2.06793 -0.00000 0.00000 -0.00000 -0.00000 2.06793 A33 2.07372 0.00000 0.00000 0.00000 0.00000 2.07372 A34 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 A35 2.11600 -0.00000 0.00000 -0.00000 -0.00000 2.11600 A36 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 A37 2.08195 -0.00000 0.00000 -0.00000 -0.00000 2.08195 A38 2.15864 0.00000 0.00000 0.00000 0.00000 2.15864 A39 2.15867 -0.00000 0.00000 -0.00000 -0.00000 2.15867 A40 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A41 2.12458 0.00000 0.00000 0.00000 0.00000 2.12458 A42 2.07977 0.00000 0.00000 0.00000 0.00000 2.07977 A43 2.22601 -0.00000 0.00000 -0.00000 -0.00000 2.22601 A44 2.04976 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00395 D100 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00195 D104 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D105 -3.13835 -0.00000 0.00000 -0.00000 -0.00000 -3.13835 D106 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-6.705158D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196278 5.316872 7.773675 2 9 0 -0.041794 7.403802 1.286759 3 9 0 3.038450 10.141444 4.861486 4 8 0 2.711506 5.903071 5.086712 5 1 0 1.756819 5.755111 5.070574 6 7 0 4.769975 6.209032 1.515404 7 7 0 4.780614 8.211883 2.573967 8 7 0 4.688098 7.200506 3.465584 9 7 0 1.892148 7.698998 8.790954 10 7 0 -0.153220 9.193957 15.956517 11 6 0 4.831314 7.564183 1.425296 12 6 0 4.669105 6.018288 2.814003 13 6 0 4.437328 7.476444 4.852458 14 6 0 2.938450 7.295562 5.188676 15 6 0 2.085649 8.090861 4.139340 16 6 0 1.338899 7.389188 3.189387 17 6 0 0.672214 8.089749 2.191800 18 6 0 0.669921 9.491434 2.165090 19 6 0 1.450689 10.130058 3.092211 20 6 0 2.174368 9.480656 4.046777 21 6 0 2.583062 7.820628 6.517547 22 6 0 2.216859 7.096029 7.642583 23 6 0 1.748012 5.478375 9.406247 24 6 0 1.641476 6.817908 9.776149 25 6 0 1.265430 7.305829 11.110614 26 6 0 1.198006 6.448345 12.217089 27 6 0 0.833072 6.929910 13.464854 28 6 0 0.531094 8.289217 13.625127 29 6 0 0.603048 9.156390 12.526023 30 6 0 0.968370 8.665241 11.282409 31 6 0 0.153850 8.789333 14.910875 32 1 0 4.923421 8.089954 0.485332 33 1 0 4.579922 5.072785 3.327971 34 1 0 1.330401 6.306409 3.154281 35 1 0 0.009436 10.009853 1.471947 36 1 0 2.592765 8.896920 6.648533 37 1 0 1.562919 4.603928 10.015420 38 1 0 1.446667 5.396531 12.113514 39 1 0 0.784104 6.264934 14.321083 40 1 0 0.370415 10.208367 12.657129 41 1 0 1.029518 9.324880 10.423284 42 1 0 4.744915 8.502624 5.044675 43 1 0 5.011429 6.790506 5.481638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.172470 0.000000 3 F 5.697946 5.455388 0.000000 4 O 2.798010 4.926712 4.256927 0.000000 5 H 2.773434 4.502271 4.574518 0.966219 0.000000 6 N 6.825381 4.963152 5.445945 4.133418 4.682348 7 N 6.488208 5.056236 3.462815 3.990703 4.627322 8 N 5.321362 5.211572 3.649520 2.866760 3.641093 9 N 2.608040 7.755013 4.766579 4.197394 4.199791 10 N 9.354722 14.779001 11.583790 11.712781 11.574873 11 C 7.231579 4.877714 4.654464 4.545200 5.100324 12 C 5.586162 5.142440 4.883814 3.001778 3.693613 13 C 4.268438 5.725558 3.009845 2.347092 3.193069 14 C 3.338900 4.911061 2.866374 1.414543 1.945042 15 C 4.573363 3.624263 2.373650 2.464881 2.535953 16 C 5.103459 2.350855 3.641333 2.773524 2.526605 17 C 6.416303 1.341429 4.115306 4.161824 3.861896 18 C 7.156323 2.374070 3.647327 5.057696 4.856263 19 C 6.755647 3.594389 2.377278 4.840983 4.811216 20 C 5.588143 4.103949 1.359054 3.764186 3.886154 21 C 2.827764 5.867262 2.887231 2.396000 2.653822 22 C 1.784099 6.752240 4.205242 2.863617 2.936824 23 C 1.700681 8.534445 6.638094 4.446018 4.344505 24 C 2.563360 8.674469 6.095190 4.896194 4.825483 25 C 3.994694 9.910931 7.087729 6.351871 6.255260 26 C 4.692622 11.041834 8.433925 7.309602 7.201772 27 C 6.070399 12.218673 9.444341 8.647322 8.526278 28 C 6.771054 12.383356 9.301558 9.129755 9.005803 29 C 6.313881 11.393351 8.102261 8.388864 8.275483 30 C 5.003053 10.125447 6.905987 7.003911 6.904883 31 C 8.195677 13.695784 10.542264 10.553971 10.421495 32 H 8.261189 5.076066 5.187721 5.554073 6.041796 33 H 5.050309 5.564212 5.515353 2.696947 3.387055 34 H 4.802887 2.564143 4.532050 2.409236 2.039102 35 H 8.155864 2.613125 4.547660 6.101914 5.840059 36 H 3.773578 6.157834 2.222838 3.378834 3.613825 37 H 2.436155 9.306123 7.707419 5.224863 5.080780 38 H 4.404822 11.111403 8.811349 7.157677 7.058880 39 H 6.764732 13.110024 10.468685 9.440309 9.315472 40 H 7.149029 11.718396 8.239838 9.018176 8.905584 41 H 4.944277 9.397571 5.969604 6.558724 6.474853 42 H 4.908361 6.184006 2.373039 3.300636 4.059337 43 H 3.917921 6.596075 3.937769 2.496629 3.439986 6 7 8 9 10 6 N 0.000000 7 N 2.265410 0.000000 8 N 2.189275 1.351452 0.000000 9 N 7.964642 6.874388 6.035346 0.000000 10 N 15.546491 14.296847 13.543841 7.600245 0.000000 11 C 1.359528 1.319671 2.077389 7.931569 15.448564 12 C 1.316403 2.209505 1.350021 6.801486 14.354977 13 C 3.585096 2.418726 1.436122 4.694595 12.137673 14 C 4.245934 3.327148 2.457508 3.772787 11.362603 15 C 4.199039 3.118954 2.831858 4.672100 12.077873 16 C 3.995907 3.591792 3.365861 5.637342 12.980109 17 C 4.559195 4.127943 4.305879 6.722333 13.833584 18 C 5.292135 4.324607 4.804724 6.971997 13.819172 19 C 5.373866 3.877677 4.382066 6.211330 12.997660 20 C 4.883498 3.251380 3.443211 5.075546 12.138441 21 C 5.692211 4.531461 3.759017 2.379188 9.923075 22 C 6.696827 5.788682 4.854406 1.337073 8.896070 23 C 8.481245 7.959195 6.848454 2.308793 7.766999 24 C 8.854273 7.979272 7.017943 1.345275 6.860283 25 C 10.273892 9.276410 8.376887 2.434785 5.390767 26 C 11.284604 10.437190 9.451737 3.712729 4.831927 27 C 12.601914 11.654954 10.720068 4.853707 3.508142 28 C 12.997719 11.840293 11.030970 5.056684 2.592724 29 C 12.136059 10.834554 10.129397 4.211474 3.513067 30 C 10.764737 9.517127 8.779783 2.827426 4.835782 31 C 14.401570 13.188620 12.412835 6.454761 1.162488 32 H 2.149991 2.097059 3.119038 8.850131 16.320192 33 H 2.147691 3.234616 2.134910 6.630634 14.102016 34 H 3.811309 3.983914 3.488617 5.833262 13.207434 35 H 6.091869 5.216443 5.810068 7.902691 14.508442 36 H 6.189830 4.675259 4.171259 2.552617 9.709131 37 H 9.225608 8.873901 7.707744 3.344722 7.701307 38 H 11.136627 10.490203 9.409989 4.066842 5.634603 39 H 13.411775 12.560152 11.574037 5.819504 3.483159 40 H 12.628889 11.185077 10.591228 4.853855 3.491301 41 H 10.151347 8.770476 8.142958 2.460106 5.659742 42 H 4.209150 2.488012 2.047503 4.776893 11.980733 43 H 4.015896 3.244709 2.082575 4.637547 11.923643 11 12 13 14 15 11 C 0.000000 12 C 2.084373 0.000000 13 C 3.450849 2.516989 0.000000 14 C 4.221151 3.204007 1.546737 0.000000 15 C 3.896422 3.567397 2.533070 1.568718 0.000000 16 C 3.916580 3.620850 3.517625 2.562125 1.397280 17 C 4.261673 4.544581 4.650949 3.840289 2.406389 18 C 4.645296 5.336412 5.047325 4.371515 2.804202 19 C 4.559709 5.228982 4.365794 3.826613 2.378650 20 C 4.195759 4.442008 3.128414 2.581160 1.395696 21 C 5.572381 4.616952 2.515808 1.472378 2.444651 22 C 6.760858 5.521795 3.586084 2.565574 3.644121 23 C 8.806414 7.230627 5.653467 4.744177 5.888921 24 C 8.970437 7.633964 5.700280 4.791160 5.795802 25 C 10.324130 9.059609 7.018159 6.153735 7.063122 26 C 11.441539 10.032522 8.110979 7.290097 8.290705 27 C 12.701937 11.357237 9.352151 8.547599 9.480610 28 C 12.955827 11.796638 9.637375 8.829294 9.614372 29 C 11.984970 10.986530 8.741140 7.921708 8.583118 30 C 10.644123 9.613308 7.402107 6.549109 7.252701 31 C 14.326217 13.206079 11.011068 10.222843 10.965659 32 H 1.080949 3.127169 4.436719 5.166489 4.626524 33 H 3.144906 1.079858 2.849907 3.331275 3.998563 34 H 4.102168 3.368345 3.729046 2.775429 2.173709 35 H 5.406846 6.280622 6.119824 5.455325 3.886923 36 H 5.836908 5.225067 2.940417 2.194318 2.683831 37 H 9.655866 7.969266 6.570369 5.695124 6.852756 38 H 11.418955 9.861622 8.123609 7.333834 8.441277 39 H 13.578265 12.147714 10.220991 9.439506 10.425734 40 H 12.371152 11.529207 9.214992 8.417662 8.943075 41 H 9.925598 9.059872 6.787045 5.929863 6.490467 42 H 3.740059 3.339696 1.088395 2.177396 2.839169 43 H 4.133392 2.798175 1.093604 2.153637 3.471726 16 17 18 19 20 16 C 0.000000 17 C 1.389400 0.000000 18 C 2.432314 1.401941 0.000000 19 C 2.744870 2.362122 1.370034 0.000000 20 C 2.409848 2.762613 2.409196 1.362583 0.000000 21 C 3.579209 4.736650 5.039403 4.283534 3.004568 22 C 4.548375 5.751908 6.175266 5.522521 4.314866 23 C 6.516743 7.747571 8.348729 7.848159 6.702533 24 C 6.618411 7.751090 8.125262 7.462022 6.340340 25 C 7.922006 8.972830 9.227887 8.503257 7.446732 26 C 9.077689 10.172368 10.515795 9.842878 8.769389 27 C 10.298157 11.333704 11.587609 10.872632 9.849139 28 C 10.505584 11.435938 11.523761 10.732040 9.791050 29 C 9.530858 10.389354 10.366565 9.521730 8.629705 30 C 8.201379 9.113620 9.159541 8.334127 7.380630 31 C 11.864149 12.748842 12.775536 11.964955 11.071993 32 H 4.544424 4.580916 4.783095 4.797678 4.709059 33 H 3.986122 5.065880 6.013723 5.951782 5.072741 34 H 1.083382 2.130700 3.399870 3.826045 3.403627 35 H 3.403667 2.155055 1.088782 2.171845 3.405397 36 H 3.976321 4.919605 4.914472 3.933496 2.699062 37 H 7.375811 8.611233 9.290470 8.858980 7.731820 38 H 9.144525 10.309879 10.786227 10.187747 9.070935 39 H 11.202072 12.266294 12.577420 11.894162 10.855186 40 H 9.925919 10.681888 10.520769 9.626047 8.827342 41 H 7.494791 8.331299 8.267697 7.387173 6.480338 42 H 4.035193 4.989615 5.086781 4.160840 2.925758 43 H 4.370391 5.598201 6.094522 5.435149 4.164691 21 22 23 24 25 21 C 0.000000 22 C 1.387391 0.000000 23 C 3.811567 2.438674 0.000000 24 C 3.537021 2.227223 1.393745 0.000000 25 C 4.805978 3.602286 2.545062 1.469787 0.000000 26 C 6.023812 4.731137 3.023935 2.508271 1.401467 27 C 7.219481 5.986760 4.406400 3.777910 2.422952 28 C 7.412681 6.329008 5.213509 4.267591 2.798050 29 C 6.465794 5.540529 4.956989 3.756147 2.422129 30 C 5.101422 4.155657 3.779410 2.476798 1.402055 31 C 8.791326 7.742826 6.618514 5.697803 4.228284 32 H 6.475912 7.716192 9.822744 9.935218 11.264651 33 H 4.659559 5.319160 6.717861 7.297871 8.748821 34 H 3.895328 4.642646 6.320373 6.648875 8.019120 35 H 6.072424 7.172157 9.301078 9.044990 10.089259 36 H 1.084277 2.091088 4.472700 3.874175 4.919711 37 H 4.860346 3.502650 1.081669 2.228256 2.930566 38 H 6.203425 4.844658 2.725216 2.742541 2.164272 39 H 8.157916 6.880833 5.069853 4.658035 3.409142 40 H 6.949213 6.183985 5.902443 4.627186 3.408444 41 H 4.464420 3.756308 4.043043 2.660486 2.145843 42 H 2.703346 3.888278 6.095147 5.903935 7.094698 43 H 2.833942 3.545793 5.270117 5.458952 6.781108 26 27 28 29 30 26 C 0.000000 27 C 1.386362 0.000000 28 C 2.411671 1.401639 0.000000 29 C 2.789789 2.427247 1.401855 0.000000 30 C 2.416812 2.791548 2.412661 1.386096 0.000000 31 C 3.718464 2.451484 1.430236 2.454389 3.720834 32 H 12.418040 13.658135 13.855918 12.836711 11.513048 33 H 9.609679 10.965592 11.522581 10.821069 9.445747 34 H 9.064886 10.341374 10.686863 9.822473 8.471223 35 H 11.382227 12.409441 12.285459 11.102854 9.948502 36 H 6.240968 7.309438 7.300182 6.210571 4.915806 37 H 2.895234 4.223916 5.260799 5.286718 4.295696 38 H 1.085759 2.133980 3.389820 3.875358 3.406459 39 H 2.152149 1.085228 2.155479 3.408158 3.876721 40 H 3.875088 3.408041 2.155452 1.085339 2.151428 41 H 3.394197 3.876289 3.401886 2.152157 1.084878 42 H 8.261001 9.416759 9.561694 8.576307 7.293701 43 H 7.747617 9.011650 9.414667 8.640289 7.315046 31 32 33 34 35 31 C 0.000000 32 H 15.209676 0.000000 33 H 12.944749 4.159555 0.000000 34 H 12.073388 4.818103 3.480142 0.000000 35 H 13.495010 5.367185 6.979170 4.276762 0.000000 36 H 8.615462 6.638388 5.440491 4.529251 5.891455 37 H 6.593070 10.689618 7.351470 7.073028 10.228795 38 H 4.583417 12.432094 9.333159 9.006067 11.687228 39 H 2.667896 14.556533 11.690935 11.180234 13.406148 40 H 2.672064 13.167011 11.451085 10.317508 11.192765 41 H 4.603485 10.744785 9.001619 7.876554 9.035274 42 H 10.885862 4.581460 3.839022 4.478377 6.120530 43 H 10.793604 5.163273 2.788377 4.381884 7.173685 36 37 38 39 40 36 H 0.000000 37 H 5.552143 0.000000 38 H 6.590317 2.245825 0.000000 39 H 8.310633 4.680195 2.463021 0.000000 40 H 6.539263 6.309550 4.960604 4.300063 0.000000 41 H 4.107996 4.768464 4.296837 4.961485 2.490990 42 H 2.712855 7.073417 8.396114 10.331845 8.944007 43 H 3.412999 6.101518 7.657184 9.812354 9.203720 41 42 43 41 H 0.000000 42 H 6.588605 0.000000 43 H 6.833632 1.786985 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3431990 0.0578445 0.0549984 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2817.9809825667 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2817.9358580350 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98972.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAPF) = -1753.56379381 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000570 0.000000060 0.000000016 2 9 0.000000046 -0.000000600 0.000000076 3 9 -0.000000484 0.000000138 -0.000000109 4 8 0.000000373 0.000000095 0.000000051 5 1 0.000000369 -0.000000185 0.000000049 6 7 0.000000168 0.000000192 -0.000000119 7 7 -0.000000077 0.000000468 0.000000066 8 7 -0.000000010 0.000000653 -0.000000190 9 7 -0.000000072 0.000000117 0.000000071 10 7 -0.000000219 -0.000000337 0.000000002 11 6 0.000000012 0.000000399 0.000000381 12 6 0.000000559 0.000000553 -0.000000115 13 6 0.000000037 0.000000567 0.000000061 14 6 0.000000028 0.000000125 0.000000075 15 6 -0.000000137 0.000000042 -0.000000071 16 6 0.000000043 -0.000000236 0.000000046 17 6 -0.000000086 -0.000000605 -0.000000100 18 6 -0.000000315 -0.000000320 0.000000038 19 6 -0.000000592 -0.000000516 -0.000000070 20 6 -0.000000669 -0.000000115 -0.000000137 21 6 -0.000000040 0.000000076 -0.000000002 22 6 0.000000169 0.000000022 -0.000000282 23 6 0.000000437 -0.000000100 0.000000109 24 6 0.000000252 -0.000000050 0.000000029 25 6 0.000000032 0.000000044 -0.000000039 26 6 0.000000219 -0.000000139 0.000000169 27 6 0.000000164 -0.000000084 0.000000045 28 6 0.000000002 -0.000000289 -0.000000015 29 6 -0.000000367 -0.000000098 -0.000000055 30 6 -0.000000240 -0.000000146 0.000000049 31 6 -0.000000558 -0.000000003 -0.000000069 32 1 -0.000000128 0.000000376 0.000000020 33 1 0.000000574 0.000000438 0.000000045 34 1 0.000000283 -0.000000290 0.000000020 35 1 -0.000000541 -0.000000704 -0.000000033 36 1 -0.000000292 0.000000049 -0.000000061 37 1 0.000000646 -0.000000159 0.000000172 38 1 0.000000532 -0.000000072 0.000000022 39 1 0.000000307 -0.000000104 0.000000050 40 1 -0.000000598 -0.000000234 -0.000000057 41 1 -0.000000386 -0.000000147 -0.000000102 42 1 -0.000000207 0.000000528 -0.000000035 43 1 0.000000194 0.000000592 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000704 RMS 0.000000283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000063 Search for a local minimum. Step number 2 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 2.36D-11 DEPred=-6.71D-12 R=-3.53D+00 Trust test=-3.53D+00 RLast= 1.22D-05 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00230 0.00230 0.01131 0.01165 0.01214 Eigenvalues --- 0.01387 0.01499 0.01506 0.01568 0.01683 Eigenvalues --- 0.01746 0.01786 0.01821 0.01892 0.01933 Eigenvalues --- 0.02034 0.02065 0.02074 0.02125 0.02131 Eigenvalues --- 0.02137 0.02150 0.02169 0.02170 0.02189 Eigenvalues --- 0.02199 0.02200 0.02203 0.02246 0.02255 Eigenvalues --- 0.02276 0.02312 0.02426 0.02461 0.02495 Eigenvalues --- 0.02533 0.02956 0.04499 0.05539 0.05771 Eigenvalues --- 0.06898 0.07529 0.09182 0.12652 0.15576 Eigenvalues --- 0.15938 0.15970 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16080 Eigenvalues --- 0.16886 0.17666 0.21770 0.22004 0.22029 Eigenvalues --- 0.22440 0.23293 0.23312 0.23534 0.23817 Eigenvalues --- 0.24000 0.24343 0.24622 0.24726 0.24837 Eigenvalues --- 0.24958 0.24963 0.24973 0.24986 0.24998 Eigenvalues --- 0.24999 0.26075 0.26817 0.27166 0.27947 Eigenvalues --- 0.32327 0.34539 0.34956 0.35052 0.35206 Eigenvalues --- 0.35340 0.35370 0.35411 0.35457 0.35501 Eigenvalues --- 0.35531 0.35743 0.35864 0.35969 0.36870 Eigenvalues --- 0.39765 0.40510 0.41316 0.41986 0.42348 Eigenvalues --- 0.43295 0.43957 0.44308 0.45139 0.45557 Eigenvalues --- 0.46094 0.46538 0.46650 0.46728 0.47501 Eigenvalues --- 0.47881 0.50449 0.51556 0.51628 0.53079 Eigenvalues --- 0.53896 0.53963 0.55258 0.55813 0.56790 Eigenvalues --- 0.59925 0.62961 1.26163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.16387449D-12. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29838026D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37146 0.00000 0.00000 0.00000 0.00000 3.37146 R2 3.21382 0.00000 0.00000 -0.00000 -0.00000 3.21382 R3 2.53493 -0.00000 0.00000 -0.00000 -0.00000 2.53493 R4 2.56824 0.00000 0.00000 0.00000 0.00000 2.56824 R5 1.82589 0.00000 0.00000 0.00000 0.00000 1.82589 R6 2.67310 0.00000 0.00000 -0.00000 -0.00000 2.67310 R7 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R8 2.48764 -0.00000 0.00000 0.00000 0.00000 2.48764 R9 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R10 2.49382 -0.00000 0.00000 -0.00000 -0.00000 2.49382 R11 2.55117 0.00000 0.00000 0.00000 0.00000 2.55117 R12 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R13 2.52670 0.00000 0.00000 0.00000 0.00000 2.52670 R14 2.54220 0.00000 0.00000 -0.00000 -0.00000 2.54220 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04270 -0.00000 0.00000 0.00000 0.00000 2.04270 R17 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 R18 2.92291 0.00000 0.00000 0.00000 0.00000 2.92291 R19 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R20 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R21 2.96445 0.00000 0.00000 0.00000 0.00000 2.96445 R22 2.78239 -0.00000 0.00000 -0.00000 -0.00000 2.78239 R23 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R24 2.63748 -0.00000 0.00000 -0.00000 -0.00000 2.63748 R25 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R26 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04730 R27 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R28 2.58899 -0.00000 0.00000 -0.00000 -0.00000 2.58899 R29 2.05750 -0.00000 0.00000 -0.00000 -0.00000 2.05750 R30 2.57491 -0.00000 0.00000 -0.00000 -0.00000 2.57491 R31 2.62179 -0.00000 0.00000 -0.00000 -0.00000 2.62179 R32 2.04899 -0.00000 0.00000 0.00000 0.00000 2.04899 R33 2.63380 0.00000 0.00000 -0.00000 -0.00000 2.63380 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R36 2.64839 0.00000 0.00000 0.00000 0.00000 2.64839 R37 2.64950 0.00000 0.00000 -0.00000 -0.00000 2.64950 R38 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61984 R39 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R40 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R41 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R42 2.64912 0.00000 0.00000 0.00000 0.00000 2.64912 R43 2.70276 0.00000 0.00000 0.00000 0.00000 2.70276 R44 2.61934 0.00000 0.00000 -0.00000 -0.00000 2.61934 R45 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R46 2.05012 0.00000 0.00000 -0.00000 -0.00000 2.05012 A1 1.54967 0.00000 0.00000 0.00000 0.00000 1.54967 A2 1.88649 0.00000 0.00000 -0.00000 -0.00000 1.88649 A3 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A4 1.78195 -0.00000 0.00000 -0.00000 -0.00000 1.78195 A5 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A6 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A7 2.25479 0.00000 0.00000 -0.00000 -0.00000 2.25479 A8 1.95938 0.00000 0.00000 -0.00000 -0.00000 1.95938 A9 2.01507 0.00000 0.00000 0.00000 0.00000 2.01507 A10 2.14875 -0.00000 0.00000 -0.00000 -0.00000 2.14875 A11 2.11934 -0.00000 0.00000 0.00000 0.00000 2.11934 A12 1.92639 0.00000 0.00000 -0.00000 -0.00000 1.92639 A13 2.21770 -0.00000 0.00000 -0.00000 -0.00000 2.21770 A14 2.13909 -0.00000 0.00000 0.00000 0.00000 2.13909 A15 1.93549 0.00000 0.00000 0.00000 0.00000 1.93549 A16 1.87796 -0.00000 0.00000 -0.00000 -0.00000 1.87796 A17 1.92135 -0.00000 0.00000 -0.00000 -0.00000 1.92135 A18 1.92382 -0.00000 0.00000 0.00000 0.00000 1.92382 A19 1.88631 0.00000 0.00000 0.00000 0.00000 1.88631 A20 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A21 1.82857 0.00000 0.00000 0.00000 0.00000 1.82857 A22 1.94296 -0.00000 0.00000 0.00000 0.00000 1.94296 A23 1.95777 -0.00000 0.00000 0.00000 0.00000 1.95777 A24 1.89876 -0.00000 0.00000 -0.00000 -0.00000 1.89876 A25 1.96967 -0.00000 0.00000 -0.00000 -0.00000 1.96967 A26 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A27 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A28 2.11138 -0.00000 0.00000 0.00000 0.00000 2.11138 A29 2.08166 -0.00000 0.00000 -0.00000 -0.00000 2.08166 A30 2.08446 -0.00000 0.00000 0.00000 0.00000 2.08446 A31 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A32 2.06793 -0.00000 0.00000 -0.00000 -0.00000 2.06793 A33 2.07372 0.00000 0.00000 0.00000 0.00000 2.07372 A34 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 A35 2.11600 -0.00000 0.00000 -0.00000 -0.00000 2.11600 A36 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 A37 2.08195 -0.00000 0.00000 -0.00000 -0.00000 2.08195 A38 2.15864 0.00000 0.00000 0.00000 0.00000 2.15864 A39 2.15867 0.00000 0.00000 -0.00000 -0.00000 2.15867 A40 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A41 2.12458 0.00000 0.00000 0.00000 0.00000 2.12458 A42 2.07977 0.00000 0.00000 0.00000 0.00000 2.07977 A43 2.22601 0.00000 0.00000 0.00000 0.00000 2.22601 A44 2.04975 -0.00000 0.00000 -0.00000 -0.00000 2.04975 A45 2.00736 -0.00000 0.00000 0.00000 0.00000 2.00736 A46 1.96471 -0.00000 0.00000 -0.00000 -0.00000 1.96471 A47 2.19377 0.00000 0.00000 0.00000 0.00000 2.19377 A48 2.12355 0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.94571 -0.00000 0.00000 -0.00000 -0.00000 1.94571 A50 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A51 2.23246 0.00000 0.00000 0.00000 0.00000 2.23246 A52 2.00520 -0.00000 0.00000 0.00000 0.00000 2.00520 A53 2.08882 -0.00000 0.00000 -0.00000 -0.00000 2.08882 A54 2.18901 0.00000 0.00000 0.00000 0.00000 2.18901 A55 2.12471 0.00000 0.00000 -0.00000 -0.00000 2.12471 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A58 2.10681 -0.00000 0.00000 0.00000 0.00000 2.10681 A59 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A60 2.07446 0.00000 0.00000 0.00000 0.00000 2.07447 A61 2.09035 0.00000 0.00000 -0.00000 -0.00000 2.09035 A62 2.10498 -0.00000 0.00000 -0.00000 -0.00000 2.10498 A63 2.08783 0.00000 0.00000 0.00000 0.00000 2.08783 A64 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A65 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09293 A66 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A67 2.09183 -0.00000 0.00000 -0.00000 -0.00000 2.09183 A68 2.08732 -0.00000 0.00000 -0.00000 -0.00000 2.08732 A69 2.10403 0.00000 0.00000 0.00000 0.00000 2.10403 A70 2.10521 0.00000 0.00000 0.00000 0.00000 2.10522 A71 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07209 A72 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A73 3.13996 -0.00000 0.00000 -0.00001 -0.00001 3.13995 A74 3.14088 0.00000 0.00000 0.00001 0.00001 3.14089 D1 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08637 D3 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D4 3.11479 -0.00000 0.00000 -0.00000 -0.00000 3.11479 D5 -2.90064 0.00000 0.00000 0.00000 0.00000 -2.90064 D6 -0.85127 -0.00000 0.00000 -0.00000 -0.00000 -0.85127 D7 1.23993 0.00000 0.00000 0.00000 0.00000 1.23993 D8 0.00457 -0.00000 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1.01885 D45 0.13119 0.00000 0.00000 -0.00000 -0.00000 0.13119 D46 -2.99793 0.00000 0.00000 0.00000 0.00000 -2.99793 D47 -1.92945 -0.00000 0.00000 -0.00000 -0.00000 -1.92945 D48 1.22462 -0.00000 0.00000 0.00000 0.00000 1.22462 D49 2.26627 0.00000 0.00000 0.00000 0.00000 2.26627 D50 -0.86285 0.00000 0.00000 0.00000 0.00000 -0.86285 D51 -3.04911 0.00000 0.00000 -0.00000 -0.00000 -3.04911 D52 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D53 -0.02805 0.00000 0.00000 -0.00000 -0.00000 -0.02805 D54 3.02081 0.00000 0.00000 0.00000 0.00000 3.02081 D55 0.02679 0.00000 0.00000 0.00000 0.00000 0.02679 D56 3.10358 -0.00000 0.00000 -0.00000 -0.00000 3.10358 D57 -2.99231 0.00000 0.00000 0.00000 0.00000 -2.99231 D58 0.08448 -0.00000 0.00000 -0.00000 -0.00000 0.08448 D59 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D60 -0.06573 -0.00000 0.00000 0.00000 0.00000 -0.06573 D61 0.09037 0.00000 0.00000 0.00000 0.00000 0.09037 D62 -3.11774 -0.00000 0.00000 -0.00000 -0.00000 -3.11774 D63 -3.10919 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-0.00000 0.19670 D82 -2.94679 0.00000 0.00000 0.00000 0.00000 -2.94679 D83 -3.13481 -0.00000 0.00000 0.00000 0.00000 -3.13481 D84 0.02376 -0.00000 0.00000 0.00000 0.00000 0.02376 D85 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D86 -3.11593 0.00000 0.00000 -0.00000 -0.00000 -3.11593 D87 3.13523 0.00000 0.00000 -0.00000 -0.00000 3.13523 D88 -0.00585 0.00000 0.00000 -0.00000 -0.00000 -0.00585 D89 -0.00821 -0.00000 0.00000 0.00000 0.00000 -0.00821 D90 3.13389 0.00000 0.00000 -0.00000 -0.00000 3.13389 D91 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D92 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D93 3.12199 -0.00000 0.00000 0.00000 0.00000 3.12199 D94 -0.01371 -0.00000 0.00000 -0.00000 -0.00000 -0.01371 D95 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00348 D96 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D97 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D98 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D99 0.00395 -0.00000 0.00000 0.00000 0.00000 0.00395 D100 -3.13892 -0.00000 0.00000 0.00000 0.00000 -3.13892 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00195 0.00000 0.00000 -0.00000 -0.00000 0.00195 D104 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D105 -3.13835 0.00000 0.00000 -0.00000 -0.00000 -3.13835 D106 0.00272 0.00000 0.00000 0.00000 0.00000 0.00273 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.394210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196280 5.316872 7.773676 2 9 0 -0.041806 7.403801 1.286769 3 9 0 3.038463 10.141442 4.861474 4 8 0 2.711507 5.903072 5.086711 5 1 0 1.756820 5.755111 5.070573 6 7 0 4.769976 6.209033 1.515404 7 7 0 4.780615 8.211884 2.573967 8 7 0 4.688099 7.200508 3.465584 9 7 0 1.892149 7.698998 8.790954 10 7 0 -0.153217 9.193949 15.956521 11 6 0 4.831315 7.564184 1.425296 12 6 0 4.669107 6.018289 2.814003 13 6 0 4.437329 7.476445 4.852458 14 6 0 2.938451 7.295563 5.188675 15 6 0 2.085649 8.090862 4.139340 16 6 0 1.338893 7.389188 3.189392 17 6 0 0.672208 8.089749 2.191805 18 6 0 0.669921 9.491433 2.165089 19 6 0 1.450695 10.130057 3.092205 20 6 0 2.174375 9.480656 4.046771 21 6 0 2.583063 7.820628 6.517547 22 6 0 2.216860 7.096029 7.642583 23 6 0 1.748013 5.478375 9.406247 24 6 0 1.641476 6.817907 9.776149 25 6 0 1.265430 7.305829 11.110613 26 6 0 1.198005 6.448345 12.217089 27 6 0 0.833070 6.929911 13.464854 28 6 0 0.531091 8.289217 13.625126 29 6 0 0.603046 9.156390 12.526022 30 6 0 0.968369 8.665241 11.282409 31 6 0 0.153846 8.789334 14.910874 32 1 0 4.923421 8.089955 0.485332 33 1 0 4.579926 5.072786 3.327971 34 1 0 1.330390 6.306409 3.154291 35 1 0 0.009436 10.009852 1.471947 36 1 0 2.592765 8.896920 6.648533 37 1 0 1.562919 4.603928 10.015420 38 1 0 1.446666 5.396531 12.113514 39 1 0 0.784101 6.264934 14.321082 40 1 0 0.370413 10.208367 12.657128 41 1 0 1.029518 9.324879 10.423283 42 1 0 4.744916 8.502625 5.044675 43 1 0 5.011430 6.790508 5.481638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.172465 0.000000 3 F 5.697953 5.455388 0.000000 4 O 2.798011 4.926711 4.256926 0.000000 5 H 2.773435 4.502267 4.574520 0.966219 0.000000 6 N 6.825381 4.963164 5.445931 4.133418 4.682348 7 N 6.488208 5.056246 3.462798 3.990703 4.627322 8 N 5.321362 5.211580 3.649507 2.866760 3.641093 9 N 2.608040 7.755006 4.766591 4.197394 4.199791 10 N 9.354722 14.778994 11.583809 11.712783 11.574874 11 C 7.231579 4.877727 4.654448 4.545200 5.100324 12 C 5.586162 5.142450 4.883802 3.001779 3.693614 13 C 4.268438 5.725562 3.009837 2.347092 3.193069 14 C 3.338901 4.911061 2.866373 1.414543 1.945042 15 C 4.573364 3.624262 2.373650 2.464881 2.535953 16 C 5.103456 2.350855 3.641332 2.773524 2.526602 17 C 6.416301 1.341429 4.115306 4.161824 3.861893 18 C 7.156324 2.374070 3.647327 5.057695 4.856263 19 C 6.755651 3.594389 2.377278 4.840982 4.811217 20 C 5.588147 4.103949 1.359054 3.764186 3.886155 21 C 2.827765 5.867259 2.887239 2.395999 2.653822 22 C 1.784099 6.752234 4.205252 2.863617 2.936824 23 C 1.700681 8.534438 6.638104 4.446018 4.344506 24 C 2.563360 8.674462 6.095202 4.896194 4.825483 25 C 3.994695 9.910922 7.087743 6.351871 6.255260 26 C 4.692622 11.041825 8.433939 7.309603 7.201773 27 C 6.070399 12.218663 9.444355 8.647323 8.526278 28 C 6.771053 12.383345 9.301573 9.129755 9.005803 29 C 6.313881 11.393341 8.102277 8.388864 8.275483 30 C 5.003054 10.125438 6.906003 7.003912 6.904884 31 C 8.195677 13.695773 10.542280 10.553971 10.421495 32 H 8.261189 5.076081 5.187705 5.554072 6.041796 33 H 5.050310 5.564220 5.515344 2.696948 3.387056 34 H 4.802881 2.564143 4.532050 2.409235 2.039095 35 H 8.155865 2.613124 4.547660 6.101914 5.840058 36 H 3.773578 6.157831 2.222850 3.378834 3.613825 37 H 2.436155 9.306115 7.707429 5.224863 5.080780 38 H 4.404822 11.111394 8.811361 7.157678 7.058880 39 H 6.764733 13.110014 10.468699 9.440310 9.315472 40 H 7.149029 11.718386 8.239854 9.018176 8.905584 41 H 4.944277 9.397562 5.969620 6.558724 6.474853 42 H 4.908361 6.184010 2.373029 3.300636 4.059337 43 H 3.917921 6.596079 3.937762 2.496629 3.439986 6 7 8 9 10 6 N 0.000000 7 N 2.265410 0.000000 8 N 2.189275 1.351452 0.000000 9 N 7.964642 6.874389 6.035346 0.000000 10 N 15.546492 14.296849 13.543842 7.600246 0.000000 11 C 1.359528 1.319671 2.077389 7.931569 15.448566 12 C 1.316403 2.209505 1.350021 6.801487 14.354978 13 C 3.585096 2.418726 1.436122 4.694595 12.137675 14 C 4.245934 3.327148 2.457509 3.772787 11.362604 15 C 4.199039 3.118954 2.831858 4.672100 12.077876 16 C 3.995915 3.591800 3.365867 5.637338 12.980105 17 C 4.559201 4.127950 4.305884 6.722329 13.833582 18 C 5.292135 4.324607 4.804724 6.971998 13.819177 19 C 5.373859 3.877670 4.382061 6.211335 12.997671 20 C 4.883491 3.251372 3.443205 5.075552 12.138452 21 C 5.692211 4.531461 3.759017 2.379188 9.923077 22 C 6.696827 5.788682 4.854406 1.337073 8.896072 23 C 8.481245 7.959196 6.848454 2.308793 7.766998 24 C 8.854273 7.979272 7.017943 1.345275 6.860284 25 C 10.273892 9.276410 8.376887 2.434785 5.390768 26 C 11.284605 10.437191 9.451738 3.712730 4.831924 27 C 12.601914 11.654955 10.720069 4.853707 3.508139 28 C 12.997719 11.840294 11.030971 5.056684 2.592724 29 C 12.136059 10.834555 10.129397 4.211474 3.513071 30 C 10.764737 9.517127 8.779783 2.827427 4.835784 31 C 14.401570 13.188620 12.412835 6.454761 1.162488 32 H 2.149991 2.097059 3.119037 8.850131 16.320194 33 H 2.147691 3.234616 2.134910 6.630635 14.102017 34 H 3.811323 3.983926 3.488628 5.833254 13.207425 35 H 6.091868 5.216443 5.810068 7.902691 14.508447 36 H 6.189830 4.675259 4.171259 2.552617 9.709134 37 H 9.225608 8.873902 7.707745 3.344722 7.701305 38 H 11.136628 10.490204 9.409990 4.066842 5.634599 39 H 13.411776 12.560153 11.574038 5.819504 3.483153 40 H 12.628889 11.185077 10.591228 4.853855 3.491307 41 H 10.151347 8.770476 8.142957 2.460106 5.659746 42 H 4.209150 2.488012 2.047503 4.776893 11.980735 43 H 4.015896 3.244709 2.082575 4.637547 11.923644 11 12 13 14 15 11 C 0.000000 12 C 2.084373 0.000000 13 C 3.450849 2.516989 0.000000 14 C 4.221151 3.204008 1.546737 0.000000 15 C 3.896421 3.567398 2.533070 1.568718 0.000000 16 C 3.916588 3.620857 3.517628 2.562125 1.397280 17 C 4.261680 4.544587 4.650951 3.840289 2.406389 18 C 4.645296 5.336413 5.047325 4.371515 2.804202 19 C 4.559701 5.228978 4.365791 3.826613 2.378650 20 C 4.195751 4.442003 3.128410 2.581160 1.395696 21 C 5.572380 4.616952 2.515808 1.472377 2.444651 22 C 6.760858 5.521795 3.586084 2.565574 3.644122 23 C 8.806414 7.230627 5.653468 4.744178 5.888922 24 C 8.970437 7.633964 5.700281 4.791160 5.795802 25 C 10.324129 9.059609 7.018160 6.153735 7.063122 26 C 11.441539 10.032523 8.110980 7.290097 8.290706 27 C 12.701937 11.357238 9.352152 8.547599 9.480610 28 C 12.955827 11.796638 9.637375 8.829294 9.614372 29 C 11.984969 10.986530 8.741140 7.921708 8.583118 30 C 10.644123 9.613309 7.402107 6.549109 7.252701 31 C 14.326217 13.206080 11.011069 10.222843 10.965659 32 H 1.080949 3.127169 4.436718 5.166489 4.626524 33 H 3.144906 1.079858 2.849907 3.331275 3.998564 34 H 4.102182 3.368359 3.729051 2.775429 2.173709 35 H 5.406845 6.280623 6.119823 5.455324 3.886923 36 H 5.836907 5.225067 2.940417 2.194317 2.683831 37 H 9.655866 7.969267 6.570370 5.695125 6.852757 38 H 11.418956 9.861623 8.123610 7.333834 8.441278 39 H 13.578265 12.147715 10.220992 9.439506 10.425734 40 H 12.371152 11.529207 9.214992 8.417662 8.943074 41 H 9.925597 9.059872 6.787045 5.929863 6.490467 42 H 3.740059 3.339696 1.088395 2.177396 2.839169 43 H 4.133391 2.798174 1.093604 2.153637 3.471726 16 17 18 19 20 16 C 0.000000 17 C 1.389400 0.000000 18 C 2.432314 1.401941 0.000000 19 C 2.744869 2.362122 1.370034 0.000000 20 C 2.409847 2.762612 2.409196 1.362583 0.000000 21 C 3.579206 4.736648 5.039404 4.283537 3.004572 22 C 4.548371 5.751905 6.175266 5.522524 4.314871 23 C 6.516738 7.747567 8.348729 7.848164 6.702538 24 C 6.618405 7.751086 8.125262 7.462027 6.340345 25 C 7.922001 8.972825 9.227887 8.503262 7.446738 26 C 9.077684 10.172363 10.515795 9.842883 8.769395 27 C 10.298151 11.333699 11.587609 10.872637 9.849146 28 C 10.505577 11.435932 11.523760 10.732045 9.791057 29 C 9.530852 10.389348 10.366564 9.521735 8.629711 30 C 8.201373 9.113615 9.159541 8.334133 7.380637 31 C 11.864143 12.748836 12.775535 11.964961 11.072000 32 H 4.544431 4.580924 4.783094 4.797669 4.709050 33 H 3.986128 5.065885 6.013723 5.951778 5.072737 34 H 1.083382 2.130700 3.399870 3.826045 3.403627 35 H 3.403667 2.155055 1.088781 2.171845 3.405397 36 H 3.976318 4.919603 4.914473 3.933500 2.699067 37 H 7.375807 8.611229 9.290470 8.858984 7.731825 38 H 9.144520 10.309874 10.786227 10.187752 9.070940 39 H 11.202066 12.266289 12.577420 11.894167 10.855192 40 H 9.925913 10.681882 10.520769 9.626053 8.827349 41 H 7.494785 8.331294 8.267697 7.387179 6.480345 42 H 4.035196 4.989617 5.086780 4.160837 2.925754 43 H 4.370394 5.598203 6.094521 5.435146 4.164688 21 22 23 24 25 21 C 0.000000 22 C 1.387391 0.000000 23 C 3.811567 2.438675 0.000000 24 C 3.537021 2.227223 1.393745 0.000000 25 C 4.805978 3.602287 2.545062 1.469787 0.000000 26 C 6.023812 4.731137 3.023935 2.508272 1.401468 27 C 7.219482 5.986761 4.406400 3.777910 2.422952 28 C 7.412681 6.329008 5.213509 4.267591 2.798050 29 C 6.465794 5.540529 4.956989 3.756147 2.422130 30 C 5.101422 4.155657 3.779410 2.476799 1.402055 31 C 8.791326 7.742826 6.618514 5.697803 4.228284 32 H 6.475912 7.716191 9.822744 9.935218 11.264651 33 H 4.659560 5.319160 6.717862 7.297872 8.748822 34 H 3.895324 4.642639 6.320364 6.648866 8.019110 35 H 6.072424 7.172157 9.301078 9.044990 10.089259 36 H 1.084277 2.091088 4.472700 3.874175 4.919711 37 H 4.860346 3.502651 1.081669 2.228256 2.930566 38 H 6.203425 4.844658 2.725216 2.742541 2.164272 39 H 8.157917 6.880834 5.069853 4.658035 3.409142 40 H 6.949213 6.183985 5.902443 4.627187 3.408444 41 H 4.464420 3.756308 4.043043 2.660486 2.145843 42 H 2.703346 3.888278 6.095147 5.903936 7.094699 43 H 2.833942 3.545793 5.270118 5.458953 6.781109 26 27 28 29 30 26 C 0.000000 27 C 1.386362 0.000000 28 C 2.411670 1.401639 0.000000 29 C 2.789789 2.427247 1.401855 0.000000 30 C 2.416813 2.791548 2.412660 1.386096 0.000000 31 C 3.718464 2.451484 1.430237 2.454390 3.720834 32 H 12.418040 13.658135 13.855918 12.836711 11.513048 33 H 9.609680 10.965593 11.522582 10.821069 9.445748 34 H 9.064876 10.341363 10.686852 9.822463 8.471213 35 H 11.382227 12.409441 12.285458 11.102853 9.948502 36 H 6.240969 7.309438 7.300182 6.210571 4.915806 37 H 2.895234 4.223916 5.260799 5.286718 4.295697 38 H 1.085759 2.133980 3.389820 3.875358 3.406459 39 H 2.152149 1.085228 2.155479 3.408158 3.876721 40 H 3.875087 3.408041 2.155452 1.085339 2.151428 41 H 3.394197 3.876289 3.401885 2.152157 1.084878 42 H 8.261002 9.416760 9.561695 8.576307 7.293701 43 H 7.747618 9.011651 9.414668 8.640290 7.315047 31 32 33 34 35 31 C 0.000000 32 H 15.209676 0.000000 33 H 12.944749 4.159555 0.000000 34 H 12.073377 4.818117 3.480154 0.000000 35 H 13.495009 5.367184 6.979171 4.276762 0.000000 36 H 8.615462 6.638388 5.440491 4.529246 5.891455 37 H 6.593070 10.689618 7.351471 7.073020 10.228795 38 H 4.583417 12.432094 9.333160 9.006058 11.687228 39 H 2.667896 14.556533 11.690936 11.180223 13.406148 40 H 2.672064 13.167011 11.451085 10.317497 11.192765 41 H 4.603485 10.744785 9.001619 7.876544 9.035274 42 H 10.885862 4.581459 3.839022 4.478382 6.120530 43 H 10.793606 5.163273 2.788377 4.381889 7.173684 36 37 38 39 40 36 H 0.000000 37 H 5.552143 0.000000 38 H 6.590317 2.245825 0.000000 39 H 8.310634 4.680195 2.463022 0.000000 40 H 6.539263 6.309550 4.960604 4.300063 0.000000 41 H 4.107996 4.768464 4.296837 4.961485 2.490990 42 H 2.712854 7.073418 8.396115 10.331846 8.944008 43 H 3.412999 6.101519 7.657185 9.812355 9.203720 41 42 43 41 H 0.000000 42 H 6.588604 0.000000 43 H 6.833632 1.786984 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3431987 0.0578444 0.0549984 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2817.9809215018 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2817.9357969662 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98972.chk" B after Tr= -0.000002 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAPF) = -1753.56379381 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000512 0.000000080 0.000000017 2 9 0.000000027 -0.000000680 0.000000010 3 9 -0.000000662 0.000000147 0.000000079 4 8 0.000000217 0.000000077 0.000000093 5 1 0.000000546 -0.000000181 0.000000102 6 7 0.000000360 0.000000293 -0.000000005 7 7 -0.000000147 0.000000617 0.000000123 8 7 0.000000062 0.000000531 0.000000092 9 7 -0.000000033 0.000000045 -0.000000101 10 7 -0.000000536 -0.000000061 -0.000000162 11 6 -0.000000042 0.000000214 0.000000069 12 6 0.000000332 0.000000698 -0.000000286 13 6 0.000000001 0.000000377 -0.000000102 14 6 0.000000273 0.000000057 -0.000000143 15 6 -0.000000071 -0.000000306 0.000000153 16 6 -0.000000071 -0.000000535 -0.000000056 17 6 -0.000000126 -0.000000433 -0.000000127 18 6 -0.000000380 -0.000000497 -0.000000033 19 6 -0.000000663 -0.000000269 -0.000000164 20 6 -0.000000369 0.000000083 0.000000098 21 6 -0.000000048 0.000000255 -0.000000215 22 6 0.000000072 -0.000000021 0.000000068 23 6 0.000000461 -0.000000138 0.000000092 24 6 0.000000153 0.000000050 0.000000293 25 6 0.000000005 -0.000000231 0.000000107 26 6 0.000000314 -0.000000052 -0.000000206 27 6 0.000000117 -0.000000241 0.000000179 28 6 -0.000000320 0.000000213 -0.000000036 29 6 -0.000000389 -0.000000339 0.000000055 30 6 -0.000000109 -0.000000217 -0.000000174 31 6 0.000000086 -0.000000640 0.000000152 32 1 -0.000000118 0.000000395 0.000000022 33 1 0.000000556 0.000000339 0.000000116 34 1 0.000000273 -0.000000156 -0.000000033 35 1 -0.000000602 -0.000000635 -0.000000087 36 1 -0.000000262 0.000000173 -0.000000067 37 1 0.000000695 -0.000000012 0.000000072 38 1 0.000000508 0.000000023 0.000000077 39 1 0.000000308 -0.000000025 -0.000000017 40 1 -0.000000629 -0.000000085 -0.000000066 41 1 -0.000000401 -0.000000091 -0.000000121 42 1 -0.000000137 0.000000694 0.000000015 43 1 0.000000238 0.000000483 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000698 RMS 0.000000294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000524 RMS 0.000000089 Search for a local minimum. Step number 3 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.05D-11 DEPred=-3.39D-12 R=-6.03D+00 Trust test=-6.03D+00 RLast= 2.20D-05 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Eigenvalues --- 0.00230 0.00418 0.01130 0.01162 0.01214 Eigenvalues --- 0.01353 0.01501 0.01506 0.01567 0.01676 Eigenvalues --- 0.01777 0.01800 0.01837 0.01929 0.02025 Eigenvalues --- 0.02059 0.02066 0.02117 0.02127 0.02133 Eigenvalues --- 0.02136 0.02167 0.02169 0.02181 0.02187 Eigenvalues --- 0.02198 0.02203 0.02240 0.02254 0.02261 Eigenvalues --- 0.02296 0.02342 0.02459 0.02467 0.02520 Eigenvalues --- 0.02563 0.04455 0.05033 0.05529 0.05919 Eigenvalues --- 0.06833 0.07596 0.09059 0.12655 0.13450 Eigenvalues --- 0.15955 0.15969 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.16099 Eigenvalues --- 0.16869 0.18455 0.19816 0.22013 0.22103 Eigenvalues --- 0.22136 0.23197 0.23313 0.23554 0.23845 Eigenvalues --- 0.24001 0.24090 0.24589 0.24712 0.24931 Eigenvalues --- 0.24959 0.24973 0.24985 0.24988 0.24999 Eigenvalues --- 0.25805 0.26106 0.27163 0.27358 0.27790 Eigenvalues --- 0.30419 0.34514 0.34959 0.35037 0.35202 Eigenvalues --- 0.35340 0.35372 0.35409 0.35495 0.35514 Eigenvalues --- 0.35673 0.35779 0.35915 0.35990 0.36690 Eigenvalues --- 0.39220 0.40427 0.41309 0.41910 0.42346 Eigenvalues --- 0.43265 0.43662 0.44269 0.45131 0.45556 Eigenvalues --- 0.46128 0.46528 0.46637 0.46727 0.47360 Eigenvalues --- 0.47848 0.50466 0.51428 0.51698 0.53063 Eigenvalues --- 0.53821 0.53945 0.54959 0.55844 0.56763 Eigenvalues --- 0.59889 0.63059 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.07143371D-12. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29922679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37146 -0.00000 0.00000 -0.00000 -0.00000 3.37146 R2 3.21382 0.00000 0.00000 0.00000 0.00000 3.21382 R3 2.53493 0.00000 0.00000 -0.00000 -0.00000 2.53493 R4 2.56824 0.00000 0.00000 0.00000 0.00000 2.56824 R5 1.82589 -0.00000 0.00000 0.00000 0.00000 1.82589 R6 2.67310 0.00000 0.00000 -0.00000 -0.00000 2.67310 R7 2.56914 -0.00000 0.00000 0.00000 0.00000 2.56914 R8 2.48764 -0.00000 0.00000 -0.00000 -0.00000 2.48764 R9 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R10 2.49382 0.00000 0.00000 -0.00000 -0.00000 2.49382 R11 2.55117 0.00000 0.00000 0.00000 0.00000 2.55117 R12 2.71388 -0.00000 0.00000 0.00000 0.00000 2.71388 R13 2.52670 0.00000 0.00000 0.00000 0.00000 2.52670 R14 2.54220 0.00000 0.00000 0.00000 0.00000 2.54220 R15 2.19678 0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04270 -0.00000 0.00000 -0.00000 -0.00000 2.04270 R17 2.04064 0.00000 0.00000 -0.00000 -0.00000 2.04064 R18 2.92291 0.00000 0.00000 0.00000 0.00000 2.92291 R19 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R20 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R21 2.96445 -0.00000 0.00000 0.00000 0.00000 2.96445 R22 2.78239 -0.00000 0.00000 -0.00000 -0.00000 2.78239 R23 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R24 2.63748 0.00000 0.00000 -0.00000 -0.00000 2.63748 R25 2.62559 0.00000 0.00000 -0.00000 -0.00000 2.62559 R26 2.04730 -0.00000 0.00000 -0.00000 -0.00000 2.04730 R27 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R28 2.58899 0.00000 0.00000 -0.00000 -0.00000 2.58899 R29 2.05750 0.00000 0.00000 -0.00000 -0.00000 2.05750 R30 2.57491 0.00000 0.00000 -0.00000 -0.00000 2.57491 R31 2.62179 0.00000 0.00000 0.00000 0.00000 2.62179 R32 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R33 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R34 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77749 -0.00000 0.00000 0.00000 0.00000 2.77749 R36 2.64839 -0.00000 0.00000 0.00000 0.00000 2.64839 R37 2.64950 0.00000 0.00000 0.00000 0.00000 2.64950 R38 2.61984 0.00000 0.00000 0.00000 0.00000 2.61984 R39 2.05179 -0.00000 0.00000 0.00000 0.00000 2.05179 R40 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R42 2.64912 0.00000 0.00000 0.00000 0.00000 2.64912 R43 2.70276 -0.00000 0.00000 0.00000 0.00000 2.70276 R44 2.61934 0.00000 0.00000 0.00000 0.00000 2.61934 R45 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R46 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 A1 1.54967 0.00000 0.00000 0.00000 0.00000 1.54967 A2 1.88649 0.00000 0.00000 0.00000 0.00000 1.88649 A3 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A4 1.78195 -0.00000 0.00000 -0.00000 -0.00000 1.78195 A5 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A6 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A7 2.25479 0.00000 0.00000 0.00000 0.00000 2.25479 A8 1.95938 0.00000 0.00000 0.00000 0.00000 1.95938 A9 2.01507 0.00000 0.00000 0.00000 0.00000 2.01507 A10 2.14875 -0.00000 0.00000 -0.00000 -0.00000 2.14875 A11 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A12 1.92639 0.00000 0.00000 0.00000 0.00000 1.92639 A13 2.21770 -0.00000 0.00000 -0.00000 -0.00000 2.21770 A14 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A15 1.93549 -0.00000 0.00000 -0.00000 -0.00000 1.93549 A16 1.87796 0.00000 0.00000 0.00000 0.00000 1.87796 A17 1.92135 0.00000 0.00000 -0.00000 -0.00000 1.92135 A18 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A19 1.88631 -0.00000 0.00000 -0.00000 -0.00000 1.88631 A20 1.91921 -0.00000 0.00000 0.00000 0.00000 1.91921 A21 1.82857 -0.00000 0.00000 0.00000 0.00000 1.82857 A22 1.94296 0.00000 0.00000 0.00000 0.00000 1.94296 A23 1.95777 0.00000 0.00000 0.00000 0.00000 1.95777 A24 1.89876 0.00000 0.00000 0.00000 0.00000 1.89876 A25 1.96967 0.00000 0.00000 -0.00000 -0.00000 1.96967 A26 1.86681 -0.00000 0.00000 -0.00000 -0.00000 1.86681 A27 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A28 2.11138 -0.00000 0.00000 -0.00000 -0.00000 2.11138 A29 2.08166 -0.00000 0.00000 -0.00000 -0.00000 2.08166 A30 2.08446 -0.00000 0.00000 0.00000 0.00000 2.08446 A31 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A32 2.06793 -0.00000 0.00000 -0.00000 -0.00000 2.06793 A33 2.07372 -0.00000 0.00000 0.00000 0.00000 2.07372 A34 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 A35 2.11600 0.00000 0.00000 -0.00000 -0.00000 2.11600 A36 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 A37 2.08195 -0.00000 0.00000 -0.00000 -0.00000 2.08195 A38 2.15864 -0.00000 0.00000 0.00000 0.00000 2.15864 A39 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A40 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A41 2.12458 0.00000 0.00000 0.00000 0.00000 2.12458 A42 2.07977 -0.00000 0.00000 0.00000 0.00000 2.07977 A43 2.22601 0.00000 0.00000 0.00000 0.00000 2.22601 A44 2.04975 -0.00000 0.00000 -0.00000 -0.00000 2.04975 A45 2.00736 0.00000 0.00000 0.00000 0.00000 2.00736 A46 1.96471 -0.00000 0.00000 -0.00000 -0.00000 1.96471 A47 2.19377 -0.00000 0.00000 0.00000 0.00000 2.19377 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.94571 -0.00000 0.00000 -0.00000 -0.00000 1.94571 A50 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A51 2.23246 0.00000 0.00000 0.00000 0.00000 2.23246 A52 2.00520 -0.00000 0.00000 0.00000 0.00000 2.00520 A53 2.08882 0.00000 0.00000 -0.00000 -0.00000 2.08882 A54 2.18901 0.00000 0.00000 0.00000 0.00000 2.18901 A55 2.12471 0.00000 0.00000 0.00000 0.00000 2.12471 A56 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.07865 0.00000 0.00000 -0.00000 -0.00000 2.07865 A58 2.10681 0.00000 0.00000 -0.00000 -0.00000 2.10681 A59 2.10178 0.00000 0.00000 -0.00000 -0.00000 2.10178 A60 2.07447 -0.00000 0.00000 0.00000 0.00000 2.07447 A61 2.09035 0.00000 0.00000 -0.00000 -0.00000 2.09035 A62 2.10498 0.00000 0.00000 0.00000 0.00000 2.10498 A63 2.08783 -0.00000 0.00000 -0.00000 -0.00000 2.08783 A64 2.09347 -0.00000 0.00000 0.00000 0.00000 2.09347 A65 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A66 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A67 2.09183 0.00000 0.00000 -0.00000 -0.00000 2.09183 A68 2.08732 0.00000 0.00000 -0.00000 -0.00000 2.08732 A69 2.10403 -0.00000 0.00000 0.00000 0.00000 2.10403 A70 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A71 2.07209 0.00000 0.00000 -0.00000 -0.00000 2.07209 A72 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A73 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 A74 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 -0.00405 -0.00000 0.00000 0.00000 0.00000 -0.00405 D2 3.08637 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00464 D4 3.11479 0.00000 0.00000 -0.00000 -0.00000 3.11479 D5 -2.90064 -0.00000 0.00000 -0.00000 -0.00000 -2.90064 D6 -0.85127 0.00000 0.00000 -0.00000 -0.00000 -0.85127 D7 1.23993 -0.00000 0.00000 -0.00000 -0.00000 1.23993 D8 0.00457 0.00000 0.00000 -0.00000 -0.00000 0.00457 D9 3.13786 0.00000 0.00000 -0.00000 -0.00000 3.13786 D10 -0.01406 -0.00000 0.00000 0.00000 0.00000 -0.01406 D11 3.12537 -0.00000 0.00000 -0.00000 -0.00000 3.12537 D12 -0.01503 -0.00000 0.00000 0.00000 0.00000 -0.01503 D13 -3.00290 -0.00000 0.00000 0.00000 0.00000 -3.00290 D14 0.00650 -0.00000 0.00000 -0.00000 -0.00000 0.00650 D15 -3.12694 0.00000 0.00000 -0.00000 -0.00000 -3.12694 D16 0.01934 0.00000 0.00000 -0.00000 -0.00000 0.01934 D17 -3.12020 0.00000 0.00000 -0.00000 -0.00000 -3.12020 D18 2.98962 0.00000 0.00000 -0.00000 -0.00000 2.98962 D19 -0.14993 0.00000 0.00000 0.00000 0.00000 -0.14993 D20 1.71650 0.00000 0.00000 0.00000 0.00000 1.71650 D21 -0.38872 0.00000 0.00000 0.00000 0.00000 -0.38872 D22 -2.48006 -0.00000 0.00000 0.00000 0.00000 -2.48006 D23 -1.23807 0.00000 0.00000 0.00000 0.00000 -1.23807 D24 2.93990 0.00000 0.00000 -0.00000 -0.00000 2.93990 D25 0.84856 -0.00000 0.00000 -0.00000 -0.00000 0.84855 D26 0.01194 0.00000 0.00000 0.00000 0.00000 0.01194 D27 -3.08083 0.00000 0.00000 0.00000 0.00000 -3.08083 D28 -0.01595 -0.00000 0.00000 -0.00000 -0.00000 -0.01595 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 1.20674 0.00000 0.00000 -0.00000 -0.00000 1.20674 D31 -0.87264 -0.00000 0.00000 -0.00000 -0.00000 -0.87264 D32 -2.94157 0.00000 0.00000 -0.00000 -0.00000 -2.94157 D33 -2.99863 0.00000 0.00000 -0.00000 -0.00000 -2.99863 D34 1.20518 -0.00000 0.00000 -0.00000 -0.00000 1.20518 D35 -0.86375 0.00000 0.00000 0.00000 0.00000 -0.86375 D36 -0.90075 0.00000 0.00000 0.00000 0.00000 -0.90075 D37 -2.98013 -0.00000 0.00000 -0.00000 -0.00000 -2.98013 D38 1.23413 0.00000 0.00000 0.00000 0.00000 1.23413 D39 -0.10106 -0.00000 0.00000 -0.00001 -0.00001 -0.10107 D40 -3.12002 -0.00000 0.00000 -0.00001 -0.00001 -3.12003 D41 1.90526 -0.00000 0.00000 -0.00001 -0.00001 1.90525 D42 -1.11370 -0.00000 0.00000 -0.00001 -0.00001 -1.11371 D43 -2.24537 -0.00000 0.00000 -0.00001 -0.00001 -2.24539 D44 1.01885 -0.00000 0.00000 -0.00001 -0.00001 1.01884 D45 0.13119 -0.00000 0.00000 -0.00000 -0.00000 0.13119 D46 -2.99793 -0.00000 0.00000 -0.00000 -0.00000 -2.99793 D47 -1.92945 0.00000 0.00000 -0.00000 -0.00000 -1.92945 D48 1.22462 0.00000 0.00000 -0.00000 -0.00000 1.22462 D49 2.26627 -0.00000 0.00000 -0.00000 -0.00000 2.26627 D50 -0.86285 -0.00000 0.00000 -0.00000 -0.00000 -0.86285 D51 -3.04911 0.00000 0.00000 -0.00000 -0.00000 -3.04911 D52 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D53 -0.02805 0.00000 0.00000 0.00000 0.00000 -0.02805 D54 3.02081 0.00000 0.00000 0.00000 0.00000 3.02081 D55 0.02679 -0.00000 0.00000 -0.00000 -0.00000 0.02679 D56 3.10358 0.00000 0.00000 0.00000 0.00000 3.10358 D57 -2.99231 -0.00000 0.00000 -0.00000 -0.00000 -2.99231 D58 0.08448 -0.00000 0.00000 -0.00000 -0.00000 0.08448 D59 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D60 -0.06573 -0.00000 0.00000 -0.00000 -0.00000 -0.06573 D61 0.09037 0.00000 0.00000 0.00000 0.00000 0.09037 D62 -3.11774 0.00000 0.00000 0.00000 0.00000 -3.11774 D63 -3.10919 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-0.00000 -0.00000 0.19670 D82 -2.94679 -0.00000 0.00000 -0.00000 -0.00000 -2.94679 D83 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D84 0.02376 -0.00000 0.00000 -0.00000 -0.00000 0.02376 D85 0.00868 0.00000 0.00000 -0.00000 -0.00000 0.00868 D86 -3.11593 0.00000 0.00000 0.00000 0.00000 -3.11593 D87 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D88 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D89 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D90 3.13389 0.00000 0.00000 -0.00000 -0.00000 3.13389 D91 -0.00289 -0.00000 0.00000 0.00000 0.00000 -0.00289 D92 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D93 3.12199 -0.00000 0.00000 -0.00000 -0.00000 3.12199 D94 -0.01371 -0.00000 0.00000 -0.00000 -0.00000 -0.01371 D95 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D96 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D97 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D98 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D99 0.00395 -0.00000 0.00000 -0.00000 -0.00000 0.00395 D100 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D104 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D105 -3.13835 0.00000 0.00000 0.00000 0.00000 -3.13835 D106 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.357245D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196279 5.316872 7.773676 2 9 0 -0.041788 7.403804 1.286754 3 9 0 3.038443 10.141444 4.861493 4 8 0 2.711506 5.903070 5.086711 5 1 0 1.756819 5.755110 5.070573 6 7 0 4.769974 6.209031 1.515404 7 7 0 4.780614 8.211883 2.573967 8 7 0 4.688097 7.200506 3.465583 9 7 0 1.892149 7.698997 8.790954 10 7 0 -0.153215 9.193954 15.956520 11 6 0 4.831313 7.564182 1.425296 12 6 0 4.669106 6.018288 2.814003 13 6 0 4.437328 7.476444 4.852457 14 6 0 2.938450 7.295561 5.188675 15 6 0 2.085648 8.090861 4.139340 16 6 0 1.338902 7.389189 3.189384 17 6 0 0.672217 8.089750 2.191798 18 6 0 0.669920 9.491435 2.165092 19 6 0 1.450684 10.130059 3.092216 20 6 0 2.174364 9.480656 4.046782 21 6 0 2.583062 7.820627 6.517547 22 6 0 2.216859 7.096029 7.642583 23 6 0 1.748012 5.478375 9.406247 24 6 0 1.641476 6.817907 9.776149 25 6 0 1.265430 7.305829 11.110614 26 6 0 1.198005 6.448346 12.217089 27 6 0 0.833071 6.929912 13.464854 28 6 0 0.531093 8.289218 13.625127 29 6 0 0.603048 9.156391 12.526023 30 6 0 0.968370 8.665241 11.282409 31 6 0 0.153849 8.789335 14.910874 32 1 0 4.923419 8.089953 0.485331 33 1 0 4.579924 5.072784 3.327971 34 1 0 1.330407 6.306409 3.154275 35 1 0 0.009435 10.009854 1.471950 36 1 0 2.592765 8.896920 6.648533 37 1 0 1.562918 4.603928 10.015420 38 1 0 1.446666 5.396532 12.113514 39 1 0 0.784102 6.264935 14.321083 40 1 0 0.370415 10.208368 12.657128 41 1 0 1.029520 9.324880 10.423283 42 1 0 4.744915 8.502624 5.044675 43 1 0 5.011429 6.790506 5.481637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.172474 0.000000 3 F 5.697942 5.455388 0.000000 4 O 2.798011 4.926713 4.256926 0.000000 5 H 2.773435 4.502274 4.574516 0.966219 0.000000 6 N 6.825381 4.963146 5.445952 4.133418 4.682348 7 N 6.488209 5.056230 3.462824 3.990703 4.627322 8 N 5.321363 5.211568 3.649526 2.866760 3.641093 9 N 2.608040 7.755016 4.766571 4.197394 4.199791 10 N 9.354722 14.779008 11.583783 11.712783 11.574874 11 C 7.231579 4.877707 4.654473 4.545199 5.100324 12 C 5.586163 5.142437 4.883820 3.001779 3.693614 13 C 4.268439 5.725556 3.009849 2.347092 3.193069 14 C 3.338901 4.911061 2.866373 1.414543 1.945042 15 C 4.573364 3.624262 2.373650 2.464881 2.535953 16 C 5.103462 2.350855 3.641332 2.773525 2.526607 17 C 6.416306 1.341428 4.115306 4.161825 3.861898 18 C 7.156324 2.374070 3.647327 5.057696 4.856264 19 C 6.755646 3.594389 2.377278 4.840983 4.811216 20 C 5.588141 4.103949 1.359054 3.764186 3.886153 21 C 2.827765 5.867263 2.887226 2.396000 2.653822 22 C 1.784099 6.752242 4.205236 2.863618 2.936824 23 C 1.700681 8.534450 6.638088 4.446018 4.344506 24 C 2.563360 8.674473 6.095183 4.896194 4.825483 25 C 3.994695 9.910935 7.087721 6.351871 6.255260 26 C 4.692622 11.041839 8.433918 7.309603 7.201773 27 C 6.070399 12.218677 9.444333 8.647323 8.526278 28 C 6.771054 12.383360 9.301549 9.129756 9.005803 29 C 6.313881 11.393355 8.102252 8.388864 8.275483 30 C 5.003054 10.125451 6.905978 7.003912 6.904884 31 C 8.195677 13.695789 10.542255 10.553972 10.421495 32 H 8.261189 5.076058 5.187730 5.554072 6.041796 33 H 5.050310 5.564211 5.515357 2.696948 3.387056 34 H 4.802893 2.564143 4.532050 2.409237 2.039107 35 H 8.155864 2.613124 4.547660 6.101914 5.840059 36 H 3.773578 6.157835 2.222831 3.378834 3.613825 37 H 2.436155 9.306127 7.707413 5.224864 5.080780 38 H 4.404822 11.111407 8.811342 7.157678 7.058880 39 H 6.764733 13.110029 10.468678 9.440310 9.315473 40 H 7.149029 11.718400 8.239828 9.018176 8.905585 41 H 4.944277 9.397574 5.969594 6.558724 6.474853 42 H 4.908361 6.184003 2.373044 3.300636 4.059337 43 H 3.917922 6.596073 3.937771 2.496629 3.439986 6 7 8 9 10 6 N 0.000000 7 N 2.265410 0.000000 8 N 2.189275 1.351452 0.000000 9 N 7.964642 6.874389 6.035346 0.000000 10 N 15.546491 14.296848 13.543842 7.600246 0.000000 11 C 1.359528 1.319671 2.077389 7.931569 15.448565 12 C 1.316403 2.209505 1.350021 6.801487 14.354978 13 C 3.585096 2.418726 1.436122 4.694595 12.137674 14 C 4.245934 3.327148 2.457509 3.772787 11.362604 15 C 4.199040 3.118955 2.831859 4.672100 12.077875 16 C 3.995903 3.591789 3.365858 5.637345 12.980114 17 C 4.559192 4.127940 4.305877 6.722335 13.833589 18 C 5.292137 4.324608 4.804725 6.971996 13.819173 19 C 5.373870 3.877682 4.382069 6.211326 12.997658 20 C 4.883503 3.251386 3.443216 5.075542 12.138438 21 C 5.692211 4.531462 3.759017 2.379188 9.923076 22 C 6.696827 5.788682 4.854407 1.337073 8.896072 23 C 8.481246 7.959196 6.848455 2.308793 7.766998 24 C 8.854273 7.979273 7.017944 1.345275 6.860284 25 C 10.273892 9.276411 8.376887 2.434785 5.390768 26 C 11.284605 10.437191 9.451738 3.712730 4.831925 27 C 12.601914 11.654955 10.720069 4.853708 3.508140 28 C 12.997719 11.840294 11.030971 5.056684 2.592724 29 C 12.136059 10.834554 10.129397 4.211474 3.513070 30 C 10.764737 9.517127 8.779783 2.827426 4.835783 31 C 14.401570 13.188620 12.412835 6.454761 1.162488 32 H 2.149991 2.097059 3.119037 8.850131 16.320193 33 H 2.147691 3.234615 2.134910 6.630635 14.102017 34 H 3.811300 3.983907 3.488611 5.833267 13.207442 35 H 6.091870 5.216444 5.810068 7.902690 14.508443 36 H 6.189830 4.675259 4.171259 2.552617 9.709133 37 H 9.225608 8.873902 7.707745 3.344722 7.701306 38 H 11.136628 10.490204 9.409990 4.066842 5.634601 39 H 13.411776 12.560154 11.574038 5.819504 3.483155 40 H 12.628889 11.185077 10.591228 4.853855 3.491305 41 H 10.151347 8.770476 8.142957 2.460106 5.659745 42 H 4.209150 2.488012 2.047503 4.776893 11.980734 43 H 4.015896 3.244709 2.082575 4.637548 11.923644 11 12 13 14 15 11 C 0.000000 12 C 2.084373 0.000000 13 C 3.450849 2.516989 0.000000 14 C 4.221151 3.204008 1.546737 0.000000 15 C 3.896422 3.567398 2.533070 1.568718 0.000000 16 C 3.916576 3.620848 3.517623 2.562125 1.397280 17 C 4.261669 4.544581 4.650947 3.840289 2.406389 18 C 4.645298 5.336415 5.047325 4.371515 2.804202 19 C 4.559714 5.228987 4.365795 3.826613 2.378650 20 C 4.195764 4.442013 3.128416 2.581160 1.395696 21 C 5.572380 4.616952 2.515808 1.472377 2.444651 22 C 6.760858 5.521795 3.586084 2.565574 3.644121 23 C 8.806414 7.230628 5.653468 4.744178 5.888922 24 C 8.970437 7.633965 5.700281 4.791160 5.795802 25 C 10.324129 9.059609 7.018160 6.153735 7.063122 26 C 11.441539 10.032523 8.110980 7.290098 8.290705 27 C 12.701937 11.357238 9.352152 8.547599 9.480610 28 C 12.955827 11.796638 9.637375 8.829294 9.614371 29 C 11.984969 10.986530 8.741140 7.921708 8.583117 30 C 10.644122 9.613309 7.402107 6.549109 7.252700 31 C 14.326217 13.206080 11.011068 10.222843 10.965658 32 H 1.080949 3.127169 4.436718 5.166489 4.626524 33 H 3.144906 1.079858 2.849907 3.331275 3.998565 34 H 4.102159 3.368339 3.729043 2.775429 2.173709 35 H 5.406847 6.280624 6.119823 5.455324 3.886923 36 H 5.836907 5.225067 2.940416 2.194317 2.683830 37 H 9.655866 7.969268 6.570370 5.695125 6.852756 38 H 11.418956 9.861623 8.123610 7.333834 8.441277 39 H 13.578265 12.147715 10.220992 9.439506 10.425734 40 H 12.371151 11.529207 9.214992 8.417662 8.943074 41 H 9.925597 9.059872 6.787045 5.929863 6.490466 42 H 3.740059 3.339696 1.088395 2.177396 2.839169 43 H 4.133391 2.798174 1.093604 2.153637 3.471726 16 17 18 19 20 16 C 0.000000 17 C 1.389400 0.000000 18 C 2.432314 1.401941 0.000000 19 C 2.744869 2.362122 1.370034 0.000000 20 C 2.409847 2.762612 2.409196 1.362583 0.000000 21 C 3.579210 4.736651 5.039403 4.283532 3.004565 22 C 4.548377 5.751909 6.175266 5.522518 4.314863 23 C 6.516746 7.747574 8.348729 7.848157 6.702530 24 C 6.618413 7.751092 8.125261 7.462018 6.340336 25 C 7.922009 8.972831 9.227885 8.503252 7.446728 26 C 9.077692 10.172370 10.515794 9.842874 8.769384 27 C 10.298160 11.333706 11.587608 10.872627 9.849135 28 C 10.505586 11.435939 11.523758 10.732034 9.791045 29 C 9.530861 10.389355 10.366562 9.521724 8.629699 30 C 8.201382 9.113622 9.159539 8.334122 7.380625 31 C 11.864152 12.748844 12.775533 11.964949 11.071988 32 H 4.544418 4.580911 4.783095 4.797684 4.709065 33 H 3.986121 5.065880 6.013725 5.951785 5.072745 34 H 1.083382 2.130700 3.399870 3.826045 3.403627 35 H 3.403667 2.155055 1.088781 2.171845 3.405397 36 H 3.976322 4.919605 4.914471 3.933493 2.699058 37 H 7.375814 8.611235 9.290470 8.858977 7.731817 38 H 9.144528 10.309881 10.786226 10.187744 9.070931 39 H 11.202075 12.266296 12.577419 11.894157 10.855181 40 H 9.925922 10.681889 10.520767 9.626041 8.827336 41 H 7.494793 8.331300 8.267695 7.387168 6.480332 42 H 4.035191 4.989613 5.086780 4.160841 2.925760 43 H 4.370390 5.598200 6.094522 5.435150 4.164692 21 22 23 24 25 21 C 0.000000 22 C 1.387391 0.000000 23 C 3.811567 2.438675 0.000000 24 C 3.537021 2.227223 1.393745 0.000000 25 C 4.805979 3.602287 2.545062 1.469787 0.000000 26 C 6.023812 4.731137 3.023935 2.508272 1.401468 27 C 7.219482 5.986761 4.406401 3.777910 2.422952 28 C 7.412681 6.329008 5.213509 4.267591 2.798050 29 C 6.465794 5.540529 4.956990 3.756147 2.422130 30 C 5.101422 4.155657 3.779410 2.476799 1.402055 31 C 8.791326 7.742826 6.618515 5.697803 4.228284 32 H 6.475912 7.716191 9.822744 9.935218 11.264651 33 H 4.659560 5.319161 6.717862 7.297872 8.748822 34 H 3.895331 4.642651 6.320379 6.648880 8.019126 35 H 6.072423 7.172156 9.301077 9.044988 10.089258 36 H 1.084277 2.091088 4.472700 3.874175 4.919711 37 H 4.860346 3.502651 1.081669 2.228256 2.930566 38 H 6.203425 4.844658 2.725216 2.742541 2.164272 39 H 8.157917 6.880834 5.069853 4.658035 3.409142 40 H 6.949213 6.183985 5.902443 4.627187 3.408444 41 H 4.464420 3.756308 4.043043 2.660486 2.145843 42 H 2.703346 3.888278 6.095148 5.903936 7.094699 43 H 2.833942 3.545794 5.270118 5.458953 6.781109 26 27 28 29 30 26 C 0.000000 27 C 1.386362 0.000000 28 C 2.411670 1.401639 0.000000 29 C 2.789789 2.427247 1.401855 0.000000 30 C 2.416813 2.791548 2.412660 1.386096 0.000000 31 C 3.718464 2.451484 1.430237 2.454390 3.720834 32 H 12.418040 13.658135 13.855918 12.836711 11.513047 33 H 9.609681 10.965593 11.522582 10.821069 9.445748 34 H 9.064892 10.341380 10.686869 9.822479 8.471229 35 H 11.382226 12.409439 12.285456 11.102851 9.948500 36 H 6.240969 7.309438 7.300182 6.210571 4.915806 37 H 2.895235 4.223916 5.260799 5.286719 4.295697 38 H 1.085759 2.133980 3.389820 3.875358 3.406459 39 H 2.152149 1.085228 2.155479 3.408158 3.876721 40 H 3.875087 3.408041 2.155452 1.085339 2.151428 41 H 3.394197 3.876289 3.401885 2.152157 1.084878 42 H 8.261002 9.416760 9.561694 8.576307 7.293701 43 H 7.747618 9.011652 9.414668 8.640289 7.315047 31 32 33 34 35 31 C 0.000000 32 H 15.209675 0.000000 33 H 12.944750 4.159555 0.000000 34 H 12.073394 4.818094 3.480138 0.000000 35 H 13.495007 5.367185 6.979172 4.276762 0.000000 36 H 8.615462 6.638388 5.440491 4.529253 5.891454 37 H 6.593071 10.689618 7.351471 7.073034 10.228795 38 H 4.583418 12.432094 9.333161 9.006073 11.687227 39 H 2.667896 14.556533 11.690937 11.180240 13.406146 40 H 2.672064 13.167010 11.451085 10.317513 11.192763 41 H 4.603486 10.744784 9.001619 7.876559 9.035272 42 H 10.885862 4.581459 3.839022 4.478374 6.120529 43 H 10.793605 5.163272 2.788377 4.381882 7.173684 36 37 38 39 40 36 H 0.000000 37 H 5.552143 0.000000 38 H 6.590317 2.245825 0.000000 39 H 8.310634 4.680195 2.463022 0.000000 40 H 6.539263 6.309550 4.960604 4.300063 0.000000 41 H 4.107996 4.768464 4.296837 4.961485 2.490990 42 H 2.712854 7.073418 8.396115 10.331846 8.944007 43 H 3.412998 6.101520 7.657186 9.812356 9.203720 41 42 43 41 H 0.000000 42 H 6.588604 0.000000 43 H 6.833632 1.786984 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3431992 0.0578445 0.0549983 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2817.9809585464 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2817.9358340236 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98972.chk" B after Tr= 0.000003 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAPF) = -1753.56379381 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000520 0.000000044 -0.000000041 2 9 0.000000031 -0.000000679 0.000000023 3 9 -0.000000399 0.000000295 -0.000000121 4 8 0.000000195 0.000000081 0.000000013 5 1 0.000000516 -0.000000158 0.000000028 6 7 0.000000382 0.000000393 0.000000038 7 7 -0.000000195 0.000000578 0.000000101 8 7 0.000000118 0.000000518 0.000000124 9 7 -0.000000003 0.000000039 -0.000000172 10 7 -0.000000496 -0.000000167 -0.000000122 11 6 -0.000000035 0.000000276 -0.000000056 12 6 0.000000291 0.000000636 -0.000000200 13 6 -0.000000095 0.000000382 -0.000000157 14 6 0.000000133 0.000000173 -0.000000018 15 6 -0.000000073 -0.000000187 0.000000096 16 6 -0.000000032 -0.000000628 -0.000000039 17 6 -0.000000122 -0.000000379 -0.000000088 18 6 -0.000000371 -0.000000507 -0.000000022 19 6 -0.000000662 -0.000000240 -0.000000147 20 6 -0.000000433 -0.000000100 -0.000000079 21 6 -0.000000066 0.000000104 0.000000081 22 6 0.000000141 0.000000022 0.000000050 23 6 0.000000478 -0.000000195 0.000000091 24 6 0.000000124 0.000000157 0.000000310 25 6 0.000000009 -0.000000218 0.000000115 26 6 0.000000325 -0.000000060 -0.000000239 27 6 0.000000115 -0.000000225 0.000000183 28 6 -0.000000303 0.000000129 0.000000020 29 6 -0.000000384 -0.000000334 0.000000064 30 6 -0.000000122 -0.000000197 -0.000000185 31 6 0.000000012 -0.000000425 0.000000061 32 1 -0.000000116 0.000000401 0.000000018 33 1 0.000000557 0.000000331 0.000000130 34 1 0.000000310 -0.000000183 0.000000086 35 1 -0.000000585 -0.000000635 -0.000000096 36 1 -0.000000318 -0.000000008 -0.000000002 37 1 0.000000684 -0.000000062 0.000000106 38 1 0.000000512 -0.000000015 0.000000080 39 1 0.000000309 -0.000000045 -0.000000001 40 1 -0.000000625 -0.000000095 -0.000000068 41 1 -0.000000403 -0.000000098 -0.000000107 42 1 -0.000000177 0.000000771 0.000000014 43 1 0.000000254 0.000000506 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000771 RMS 0.000000287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000073 Search for a local minimum. Step number 4 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.55D-11 DEPred=-7.36D-12 R= 3.46D+00 Trust test= 3.46D+00 RLast= 2.83D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 -1 0 Eigenvalues --- 0.00230 0.01018 0.01145 0.01156 0.01215 Eigenvalues --- 0.01458 0.01504 0.01546 0.01561 0.01679 Eigenvalues --- 0.01772 0.01803 0.01836 0.01928 0.02016 Eigenvalues --- 0.02058 0.02066 0.02110 0.02129 0.02134 Eigenvalues --- 0.02164 0.02168 0.02169 0.02185 0.02197 Eigenvalues --- 0.02203 0.02219 0.02242 0.02254 0.02292 Eigenvalues --- 0.02339 0.02445 0.02464 0.02506 0.02544 Eigenvalues --- 0.03166 0.04551 0.05470 0.05604 0.06111 Eigenvalues --- 0.07109 0.07522 0.09105 0.12531 0.12886 Eigenvalues --- 0.15958 0.15972 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16033 0.16093 Eigenvalues --- 0.16878 0.18858 0.20045 0.22067 0.22119 Eigenvalues --- 0.22287 0.23181 0.23312 0.23569 0.23893 Eigenvalues --- 0.24003 0.24047 0.24643 0.24760 0.24932 Eigenvalues --- 0.24962 0.24973 0.24985 0.24998 0.25293 Eigenvalues --- 0.26044 0.26574 0.27165 0.27512 0.29599 Eigenvalues --- 0.31027 0.34513 0.34974 0.35072 0.35199 Eigenvalues --- 0.35344 0.35373 0.35417 0.35502 0.35513 Eigenvalues --- 0.35761 0.35826 0.35932 0.35985 0.36753 Eigenvalues --- 0.38943 0.40413 0.41363 0.41909 0.42360 Eigenvalues --- 0.43267 0.43642 0.44260 0.45125 0.45614 Eigenvalues --- 0.46303 0.46509 0.46650 0.46754 0.47306 Eigenvalues --- 0.47960 0.50443 0.51233 0.51751 0.53617 Eigenvalues --- 0.53872 0.54099 0.54999 0.55805 0.56769 Eigenvalues --- 0.60180 0.62924 1.26138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.61194375D-12. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30093731D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37146 0.00000 0.00000 0.00000 0.00000 3.37146 R2 3.21382 0.00000 0.00000 0.00000 0.00000 3.21382 R3 2.53493 -0.00000 0.00000 0.00000 0.00000 2.53493 R4 2.56824 0.00000 0.00000 -0.00000 -0.00000 2.56824 R5 1.82589 -0.00000 0.00000 -0.00000 -0.00000 1.82589 R6 2.67310 0.00000 0.00000 0.00000 0.00000 2.67310 R7 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R8 2.48764 -0.00000 0.00000 -0.00000 -0.00000 2.48764 R9 2.55387 -0.00000 0.00000 0.00000 0.00000 2.55387 R10 2.49382 0.00000 0.00000 0.00000 0.00000 2.49382 R11 2.55117 0.00000 0.00000 0.00000 0.00000 2.55117 R12 2.71388 -0.00000 0.00000 -0.00000 -0.00000 2.71388 R13 2.52670 -0.00000 0.00000 -0.00000 -0.00000 2.52670 R14 2.54220 0.00000 0.00000 0.00000 0.00000 2.54220 R15 2.19678 -0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04270 -0.00000 0.00000 -0.00000 -0.00000 2.04270 R17 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 R18 2.92291 -0.00000 0.00000 -0.00000 -0.00000 2.92291 R19 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R20 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R21 2.96445 -0.00000 0.00000 -0.00000 -0.00000 2.96445 R22 2.78239 0.00000 0.00000 0.00000 0.00000 2.78239 R23 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R24 2.63748 0.00000 0.00000 0.00000 0.00000 2.63748 R25 2.62559 0.00000 0.00000 0.00000 0.00000 2.62559 R26 2.04730 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R27 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R28 2.58899 -0.00000 0.00000 0.00000 0.00000 2.58899 R29 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R30 2.57491 0.00000 0.00000 0.00000 0.00000 2.57491 R31 2.62179 0.00000 0.00000 0.00000 0.00000 2.62179 R32 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R33 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77749 -0.00000 0.00000 -0.00000 -0.00000 2.77749 R36 2.64839 -0.00000 0.00000 -0.00000 -0.00000 2.64839 R37 2.64950 0.00000 0.00000 0.00000 0.00000 2.64950 R38 2.61984 0.00000 0.00000 0.00000 0.00000 2.61985 R39 2.05179 0.00000 0.00000 -0.00000 -0.00000 2.05179 R40 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R42 2.64912 -0.00000 0.00000 -0.00000 -0.00000 2.64912 R43 2.70276 -0.00000 0.00000 -0.00000 -0.00000 2.70276 R44 2.61934 0.00000 0.00000 0.00000 0.00000 2.61934 R45 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R46 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 A1 1.54967 0.00000 0.00000 -0.00000 -0.00000 1.54967 A2 1.88649 0.00000 0.00000 0.00000 0.00000 1.88649 A3 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A4 1.78195 -0.00000 0.00000 -0.00000 -0.00000 1.78195 A5 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A6 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A7 2.25479 0.00000 0.00000 0.00000 0.00000 2.25479 A8 1.95938 0.00000 0.00000 0.00000 0.00000 1.95938 A9 2.01507 0.00000 0.00000 0.00000 0.00000 2.01507 A10 2.14875 -0.00000 0.00000 -0.00000 -0.00000 2.14875 A11 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A12 1.92639 0.00000 0.00000 0.00000 0.00000 1.92640 A13 2.21770 -0.00000 0.00000 -0.00000 -0.00000 2.21770 A14 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A15 1.93549 -0.00000 0.00000 -0.00000 -0.00000 1.93549 A16 1.87796 0.00000 0.00000 0.00000 0.00000 1.87796 A17 1.92135 0.00000 0.00000 0.00000 0.00000 1.92135 A18 1.92382 -0.00000 0.00000 -0.00000 -0.00000 1.92382 A19 1.88631 0.00000 0.00000 -0.00000 -0.00000 1.88631 A20 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A21 1.82857 0.00000 0.00000 0.00000 0.00000 1.82857 A22 1.94296 -0.00000 0.00000 -0.00000 -0.00000 1.94296 A23 1.95777 -0.00000 0.00000 -0.00000 -0.00000 1.95777 A24 1.89876 -0.00000 0.00000 0.00000 0.00000 1.89876 A25 1.96967 -0.00000 0.00000 0.00000 0.00000 1.96967 A26 1.86681 0.00000 0.00000 -0.00000 -0.00000 1.86681 A27 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A28 2.11138 0.00000 0.00000 -0.00000 -0.00000 2.11138 A29 2.08166 -0.00000 0.00000 0.00000 0.00000 2.08166 A30 2.08446 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A31 2.12717 -0.00000 0.00000 -0.00000 -0.00000 2.12717 A32 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A33 2.07372 -0.00000 0.00000 -0.00000 -0.00000 2.07372 A34 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A35 2.11600 0.00000 0.00000 0.00000 0.00000 2.11600 A36 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 A37 2.08195 -0.00000 0.00000 0.00000 0.00000 2.08195 A38 2.15864 -0.00000 0.00000 -0.00000 -0.00000 2.15864 A39 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A40 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A41 2.12458 -0.00000 0.00000 -0.00000 -0.00000 2.12458 A42 2.07977 -0.00000 0.00000 -0.00000 -0.00000 2.07977 A43 2.22601 -0.00000 0.00000 -0.00000 -0.00000 2.22601 A44 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 A45 2.00736 0.00000 0.00000 -0.00000 -0.00000 2.00736 A46 1.96471 0.00000 0.00000 0.00000 0.00000 1.96471 A47 2.19377 -0.00000 0.00000 -0.00000 -0.00000 2.19377 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.94571 -0.00000 0.00000 0.00000 0.00000 1.94571 A50 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A51 2.23246 0.00000 0.00000 -0.00000 -0.00000 2.23246 A52 2.00520 -0.00000 0.00000 -0.00000 -0.00000 2.00520 A53 2.08882 0.00000 0.00000 0.00000 0.00000 2.08882 A54 2.18901 -0.00000 0.00000 -0.00000 -0.00000 2.18901 A55 2.12471 -0.00000 0.00000 0.00000 0.00000 2.12471 A56 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A57 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A58 2.10681 -0.00000 0.00000 -0.00000 -0.00000 2.10681 A59 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A60 2.07447 -0.00000 0.00000 -0.00000 -0.00000 2.07446 A61 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A62 2.10498 0.00000 0.00000 0.00000 0.00000 2.10498 A63 2.08783 -0.00000 0.00000 -0.00000 -0.00000 2.08783 A64 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A65 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09294 A66 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A67 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A68 2.08732 -0.00000 0.00000 0.00000 0.00000 2.08732 A69 2.10403 -0.00000 0.00000 -0.00000 -0.00000 2.10403 A70 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A71 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 A72 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A73 3.13995 0.00000 0.00000 0.00000 0.00000 3.13996 A74 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D2 3.08637 0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D4 3.11479 0.00000 0.00000 0.00000 0.00000 3.11479 D5 -2.90064 0.00000 0.00000 -0.00000 -0.00000 -2.90064 D6 -0.85127 -0.00000 0.00000 0.00000 0.00000 -0.85127 D7 1.23993 0.00000 0.00000 -0.00000 -0.00000 1.23993 D8 0.00457 0.00000 0.00000 0.00000 0.00000 0.00457 D9 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D10 -0.01406 -0.00000 0.00000 -0.00000 -0.00000 -0.01406 D11 3.12537 -0.00000 0.00000 0.00000 0.00000 3.12537 D12 -0.01503 -0.00000 0.00000 -0.00000 -0.00000 -0.01503 D13 -3.00290 -0.00000 0.00000 -0.00000 -0.00000 -3.00290 D14 0.00650 -0.00000 0.00000 -0.00000 -0.00000 0.00650 D15 -3.12694 0.00000 0.00000 0.00000 0.00000 -3.12694 D16 0.01934 0.00000 0.00000 0.00000 0.00000 0.01934 D17 -3.12020 0.00000 0.00000 0.00000 0.00000 -3.12020 D18 2.98962 0.00000 0.00000 0.00000 0.00000 2.98962 D19 -0.14993 -0.00000 0.00000 -0.00000 -0.00000 -0.14993 D20 1.71650 -0.00000 0.00000 -0.00000 -0.00000 1.71650 D21 -0.38872 0.00000 0.00000 0.00000 0.00000 -0.38872 D22 -2.48006 -0.00000 0.00000 -0.00000 -0.00000 -2.48006 D23 -1.23807 -0.00000 0.00000 0.00000 0.00000 -1.23807 D24 2.93990 0.00000 0.00000 0.00000 0.00000 2.93990 D25 0.84855 -0.00000 0.00000 0.00000 0.00000 0.84856 D26 0.01194 0.00000 0.00000 0.00000 0.00000 0.01194 D27 -3.08083 0.00000 0.00000 0.00000 0.00000 -3.08083 D28 -0.01595 -0.00000 0.00000 -0.00000 -0.00000 -0.01595 D29 -3.13936 0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 1.20674 -0.00000 0.00000 0.00000 0.00000 1.20674 D31 -0.87264 0.00000 0.00000 0.00000 0.00000 -0.87264 D32 -2.94157 -0.00000 0.00000 0.00000 0.00000 -2.94157 D33 -2.99863 -0.00000 0.00000 0.00000 0.00000 -2.99863 D34 1.20518 0.00000 0.00000 0.00000 0.00000 1.20518 D35 -0.86375 -0.00000 0.00000 0.00000 0.00000 -0.86375 D36 -0.90075 -0.00000 0.00000 0.00000 0.00000 -0.90075 D37 -2.98013 0.00000 0.00000 0.00000 0.00000 -2.98013 D38 1.23413 -0.00000 0.00000 0.00000 0.00000 1.23413 D39 -0.10107 0.00000 0.00000 0.00000 0.00000 -0.10107 D40 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D41 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 D42 -1.11371 0.00000 0.00000 0.00001 0.00001 -1.11371 D43 -2.24539 0.00000 0.00000 0.00000 0.00000 -2.24538 D44 1.01884 0.00000 0.00000 0.00001 0.00001 1.01885 D45 0.13119 0.00000 0.00000 0.00000 0.00000 0.13119 D46 -2.99793 0.00000 0.00000 0.00000 0.00000 -2.99793 D47 -1.92945 -0.00000 0.00000 0.00000 0.00000 -1.92945 D48 1.22462 -0.00000 0.00000 -0.00000 -0.00000 1.22462 D49 2.26627 -0.00000 0.00000 -0.00000 -0.00000 2.26627 D50 -0.86285 -0.00000 0.00000 -0.00000 -0.00000 -0.86285 D51 -3.04911 0.00000 0.00000 0.00000 0.00000 -3.04911 D52 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D53 -0.02805 -0.00000 0.00000 -0.00000 -0.00000 -0.02805 D54 3.02081 -0.00000 0.00000 -0.00000 -0.00000 3.02081 D55 0.02679 0.00000 0.00000 0.00000 0.00000 0.02679 D56 3.10358 -0.00000 0.00000 -0.00000 -0.00000 3.10358 D57 -2.99231 0.00000 0.00000 0.00000 0.00000 -2.99231 D58 0.08448 0.00000 0.00000 0.00000 0.00000 0.08448 D59 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D60 -0.06573 0.00000 0.00000 -0.00000 -0.00000 -0.06573 D61 0.09037 0.00000 0.00000 0.00000 0.00000 0.09037 D62 -3.11774 -0.00000 0.00000 0.00000 0.00000 -3.11774 D63 -3.10919 0.00000 0.00000 -0.00000 -0.00000 -3.10919 D64 0.10606 -0.00000 0.00000 0.00000 0.00000 0.10606 D65 0.09959 0.00000 0.00000 0.00000 0.00000 0.09959 D66 -2.96835 0.00000 0.00000 0.00000 0.00000 -2.96835 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02261 -0.00000 0.00000 -0.00000 -0.00000 3.02261 D69 3.02535 -0.00000 0.00000 -0.00000 -0.00000 3.02535 D70 -0.04960 -0.00000 0.00000 -0.00000 -0.00000 -0.04960 D71 0.07739 -0.00000 0.00000 -0.00000 -0.00000 0.07739 D72 -3.11973 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D73 -3.07642 -0.00000 0.00000 -0.00000 -0.00000 -3.07642 D74 0.00964 0.00000 0.00000 0.00000 0.00000 0.00964 D75 0.01273 -0.00000 0.00000 0.00000 0.00000 0.01273 D76 3.13493 -0.00000 0.00000 -0.00000 -0.00000 3.13493 D77 -3.10468 -0.00000 0.00000 -0.00000 -0.00000 -3.10468 D78 0.01752 -0.00000 0.00000 -0.00000 -0.00000 0.01752 D79 -2.96514 -0.00000 0.00000 0.00000 0.00000 -2.96514 D80 0.17455 -0.00000 0.00000 -0.00000 -0.00000 0.17455 D81 0.19670 0.00000 0.00000 0.00000 0.00000 0.19670 D82 -2.94679 -0.00000 0.00000 0.00000 0.00000 -2.94679 D83 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D84 0.02376 0.00000 0.00000 -0.00000 -0.00000 0.02376 D85 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D86 -3.11593 0.00000 0.00000 0.00000 0.00000 -3.11593 D87 3.13523 -0.00000 0.00000 0.00000 0.00000 3.13523 D88 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D89 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D90 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D91 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D92 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D93 3.12199 -0.00000 0.00000 -0.00000 -0.00000 3.12199 D94 -0.01371 -0.00000 0.00000 -0.00000 -0.00000 -0.01371 D95 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D96 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14125 D97 3.13228 0.00000 0.00000 -0.00000 -0.00000 3.13228 D98 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D99 0.00395 -0.00000 0.00000 -0.00000 -0.00000 0.00395 D100 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D104 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D105 -3.13835 0.00000 0.00000 0.00000 0.00000 -3.13835 D106 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00272 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.742116D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196279 5.316872 7.773675 2 9 0 -0.041795 7.403803 1.286760 3 9 0 3.038451 10.141444 4.861485 4 8 0 2.711506 5.903071 5.086711 5 1 0 1.756819 5.755110 5.070573 6 7 0 4.769975 6.209032 1.515404 7 7 0 4.780614 8.211884 2.573967 8 7 0 4.688098 7.200507 3.465584 9 7 0 1.892148 7.698997 8.790954 10 7 0 -0.153218 9.193956 15.956518 11 6 0 4.831314 7.564183 1.425296 12 6 0 4.669106 6.018289 2.814003 13 6 0 4.437328 7.476444 4.852458 14 6 0 2.938450 7.295562 5.188675 15 6 0 2.085649 8.090861 4.139340 16 6 0 1.338898 7.389188 3.189387 17 6 0 0.672214 8.089750 2.191800 18 6 0 0.669921 9.491434 2.165090 19 6 0 1.450689 10.130058 3.092211 20 6 0 2.174368 9.480656 4.046777 21 6 0 2.583062 7.820628 6.517547 22 6 0 2.216859 7.096029 7.642583 23 6 0 1.748012 5.478374 9.406247 24 6 0 1.641476 6.817907 9.776150 25 6 0 1.265430 7.305829 11.110614 26 6 0 1.198005 6.448345 12.217089 27 6 0 0.833071 6.929911 13.464854 28 6 0 0.531093 8.289218 13.625127 29 6 0 0.603048 9.156390 12.526023 30 6 0 0.968370 8.665240 11.282409 31 6 0 0.153849 8.789334 14.910875 32 1 0 4.923420 8.089954 0.485332 33 1 0 4.579924 5.072785 3.327971 34 1 0 1.330400 6.306409 3.154281 35 1 0 0.009436 10.009853 1.471948 36 1 0 2.592765 8.896920 6.648533 37 1 0 1.562918 4.603928 10.015420 38 1 0 1.446666 5.396531 12.113514 39 1 0 0.784103 6.264934 14.321083 40 1 0 0.370414 10.208367 12.657128 41 1 0 1.029518 9.324879 10.423284 42 1 0 4.744915 8.502625 5.044675 43 1 0 5.011430 6.790506 5.481638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.172470 0.000000 3 F 5.697947 5.455388 0.000000 4 O 2.798011 4.926712 4.256927 0.000000 5 H 2.773434 4.502271 4.574519 0.966219 0.000000 6 N 6.825381 4.963153 5.445943 4.133418 4.682348 7 N 6.488208 5.056237 3.462813 3.990703 4.627322 8 N 5.321363 5.211573 3.649518 2.866760 3.641093 9 N 2.608040 7.755012 4.766580 4.197394 4.199791 10 N 9.354722 14.779001 11.583793 11.712782 11.574874 11 C 7.231579 4.877715 4.654462 4.545200 5.100324 12 C 5.586162 5.142442 4.883812 3.001779 3.693614 13 C 4.268438 5.725559 3.009844 2.347092 3.193069 14 C 3.338901 4.911061 2.866373 1.414543 1.945043 15 C 4.573363 3.624263 2.373650 2.464881 2.535953 16 C 5.103459 2.350855 3.641333 2.773524 2.526605 17 C 6.416304 1.341429 4.115306 4.161824 3.861896 18 C 7.156323 2.374070 3.647327 5.057696 4.856263 19 C 6.755647 3.594389 2.377278 4.840982 4.811216 20 C 5.588143 4.103949 1.359054 3.764186 3.886154 21 C 2.827765 5.867261 2.887232 2.396000 2.653822 22 C 1.784099 6.752239 4.205243 2.863617 2.936824 23 C 1.700681 8.534445 6.638096 4.446018 4.344505 24 C 2.563360 8.674469 6.095192 4.896195 4.825483 25 C 3.994695 9.910931 7.087731 6.351871 6.255260 26 C 4.692622 11.041834 8.433927 7.309603 7.201773 27 C 6.070399 12.218672 9.444343 8.647323 8.526278 28 C 6.771054 12.383355 9.301560 9.129756 9.005804 29 C 6.313881 11.393350 8.102263 8.388864 8.275483 30 C 5.003054 10.125447 6.905989 7.003912 6.904884 31 C 8.195677 13.695784 10.542266 10.553971 10.421495 32 H 8.261188 5.076067 5.187719 5.554072 6.041796 33 H 5.050310 5.564214 5.515352 2.696948 3.387056 34 H 4.802888 2.564143 4.532050 2.409236 2.039102 35 H 8.155864 2.613124 4.547660 6.101914 5.840059 36 H 3.773578 6.157834 2.222840 3.378834 3.613825 37 H 2.436156 9.306122 7.707420 5.224863 5.080780 38 H 4.404823 11.111403 8.811351 7.157678 7.058880 39 H 6.764733 13.110024 10.468687 9.440310 9.315473 40 H 7.149029 11.718395 8.239840 9.018176 8.905584 41 H 4.944277 9.397570 5.969606 6.558724 6.474853 42 H 4.908361 6.184006 2.373037 3.300636 4.059338 43 H 3.917921 6.596076 3.937768 2.496629 3.439986 6 7 8 9 10 6 N 0.000000 7 N 2.265410 0.000000 8 N 2.189275 1.351452 0.000000 9 N 7.964642 6.874389 6.035346 0.000000 10 N 15.546491 14.296847 13.543841 7.600245 0.000000 11 C 1.359528 1.319671 2.077389 7.931569 15.448564 12 C 1.316403 2.209504 1.350021 6.801487 14.354977 13 C 3.585096 2.418726 1.436122 4.694595 12.137673 14 C 4.245934 3.327148 2.457509 3.772787 11.362603 15 C 4.199039 3.118955 2.831858 4.672100 12.077874 16 C 3.995908 3.591793 3.365862 5.637342 12.980109 17 C 4.559195 4.127944 4.305880 6.722333 13.833585 18 C 5.292135 4.324607 4.804724 6.971997 13.819173 19 C 5.373865 3.877676 4.382065 6.211330 12.997662 20 C 4.883498 3.251380 3.443211 5.075546 12.138442 21 C 5.692211 4.531461 3.759017 2.379188 9.923076 22 C 6.696827 5.788682 4.854407 1.337073 8.896071 23 C 8.481246 7.959196 6.848455 2.308793 7.766999 24 C 8.854273 7.979273 7.017944 1.345275 6.860284 25 C 10.273892 9.276411 8.376887 2.434785 5.390768 26 C 11.284605 10.437191 9.451737 3.712730 4.831927 27 C 12.601914 11.654955 10.720068 4.853708 3.508141 28 C 12.997719 11.840293 11.030970 5.056685 2.592724 29 C 12.136059 10.834554 10.129397 4.211474 3.513068 30 C 10.764737 9.517127 8.779783 2.827426 4.835783 31 C 14.401570 13.188620 12.412835 6.454761 1.162488 32 H 2.149991 2.097059 3.119037 8.850131 16.320192 33 H 2.147691 3.234616 2.134910 6.630635 14.102017 34 H 3.811309 3.983915 3.488618 5.833262 13.207434 35 H 6.091869 5.216444 5.810068 7.902690 14.508443 36 H 6.189830 4.675259 4.171259 2.552617 9.709132 37 H 9.225608 8.873902 7.707745 3.344722 7.701307 38 H 11.136628 10.490204 9.409990 4.066842 5.634602 39 H 13.411776 12.560153 11.574037 5.819504 3.483157 40 H 12.628889 11.185077 10.591228 4.853855 3.491303 41 H 10.151347 8.770476 8.142957 2.460106 5.659743 42 H 4.209151 2.488012 2.047503 4.776893 11.980733 43 H 4.015897 3.244709 2.082575 4.637547 11.923643 11 12 13 14 15 11 C 0.000000 12 C 2.084372 0.000000 13 C 3.450849 2.516989 0.000000 14 C 4.221150 3.204008 1.546737 0.000000 15 C 3.896421 3.567398 2.533070 1.568718 0.000000 16 C 3.916581 3.620851 3.517625 2.562126 1.397280 17 C 4.261673 4.544583 4.650949 3.840289 2.406389 18 C 4.645296 5.336413 5.047325 4.371515 2.804202 19 C 4.559708 5.228982 4.365793 3.826613 2.378650 20 C 4.195758 4.442008 3.128414 2.581160 1.395696 21 C 5.572380 4.616952 2.515808 1.472378 2.444651 22 C 6.760858 5.521795 3.586084 2.565574 3.644121 23 C 8.806414 7.230628 5.653468 4.744178 5.888921 24 C 8.970437 7.633965 5.700281 4.791160 5.795802 25 C 10.324129 9.059609 7.018160 6.153735 7.063122 26 C 11.441539 10.032523 8.110980 7.290097 8.290705 27 C 12.701937 11.357238 9.352152 8.547600 9.480610 28 C 12.955827 11.796638 9.637375 8.829294 9.614372 29 C 11.984969 10.986530 8.741140 7.921708 8.583118 30 C 10.644122 9.613309 7.402107 6.549109 7.252700 31 C 14.326217 13.206080 11.011068 10.222843 10.965659 32 H 1.080949 3.127168 4.436718 5.166488 4.626524 33 H 3.144906 1.079858 2.849907 3.331275 3.998564 34 H 4.102168 3.368347 3.729047 2.775429 2.173709 35 H 5.406846 6.280623 6.119823 5.455324 3.886923 36 H 5.836907 5.225067 2.940417 2.194318 2.683831 37 H 9.655866 7.969268 6.570370 5.695125 6.852756 38 H 11.418956 9.861623 8.123610 7.333835 8.441278 39 H 13.578265 12.147715 10.220992 9.439506 10.425734 40 H 12.371151 11.529207 9.214992 8.417662 8.943074 41 H 9.925597 9.059872 6.787045 5.929863 6.490467 42 H 3.740059 3.339696 1.088395 2.177396 2.839169 43 H 4.133392 2.798175 1.093604 2.153637 3.471726 16 17 18 19 20 16 C 0.000000 17 C 1.389400 0.000000 18 C 2.432314 1.401941 0.000000 19 C 2.744869 2.362122 1.370034 0.000000 20 C 2.409848 2.762613 2.409196 1.362583 0.000000 21 C 3.579209 4.736650 5.039403 4.283534 3.004568 22 C 4.548375 5.751908 6.175266 5.522521 4.314866 23 C 6.516743 7.747571 8.348729 7.848160 6.702533 24 C 6.618411 7.751091 8.125263 7.462022 6.340340 25 C 7.922006 8.972829 9.227887 8.503257 7.446733 26 C 9.077689 10.172368 10.515795 9.842878 8.769389 27 C 10.298157 11.333704 11.587609 10.872632 9.849140 28 C 10.505583 11.435938 11.523760 10.732040 9.791050 29 C 9.530858 10.389353 10.366564 9.521729 8.629705 30 C 8.201379 9.113620 9.159540 8.334127 7.380630 31 C 11.864149 12.748842 12.775535 11.964955 11.071993 32 H 4.544424 4.580916 4.783094 4.797677 4.709058 33 H 3.986123 5.065882 6.013724 5.951782 5.072742 34 H 1.083382 2.130700 3.399870 3.826044 3.403627 35 H 3.403667 2.155055 1.088782 2.171845 3.405397 36 H 3.976321 4.919604 4.914472 3.933496 2.699062 37 H 7.375811 8.611233 9.290470 8.858981 7.731820 38 H 9.144525 10.309879 10.786228 10.187748 9.070935 39 H 11.202072 12.266294 12.577421 11.894162 10.855186 40 H 9.925919 10.681887 10.520769 9.626046 8.827341 41 H 7.494790 8.331298 8.267697 7.387173 6.480338 42 H 4.035194 4.989615 5.086780 4.160839 2.925758 43 H 4.370392 5.598201 6.094522 5.435149 4.164690 21 22 23 24 25 21 C 0.000000 22 C 1.387391 0.000000 23 C 3.811567 2.438675 0.000000 24 C 3.537022 2.227223 1.393745 0.000000 25 C 4.805979 3.602287 2.545062 1.469787 0.000000 26 C 6.023812 4.731137 3.023935 2.508272 1.401467 27 C 7.219482 5.986761 4.406401 3.777910 2.422952 28 C 7.412681 6.329008 5.213509 4.267591 2.798050 29 C 6.465794 5.540529 4.956990 3.756147 2.422130 30 C 5.101422 4.155657 3.779410 2.476798 1.402055 31 C 8.791326 7.742826 6.618515 5.697803 4.228284 32 H 6.475912 7.716191 9.822744 9.935218 11.264651 33 H 4.659560 5.319161 6.717862 7.297872 8.748822 34 H 3.895328 4.642646 6.320373 6.648875 8.019120 35 H 6.072424 7.172156 9.301078 9.044990 10.089259 36 H 1.084277 2.091088 4.472700 3.874175 4.919711 37 H 4.860346 3.502651 1.081669 2.228256 2.930566 38 H 6.203425 4.844658 2.725216 2.742541 2.164272 39 H 8.157917 6.880834 5.069853 4.658035 3.409142 40 H 6.949213 6.183985 5.902443 4.627186 3.408444 41 H 4.464420 3.756308 4.043043 2.660486 2.145843 42 H 2.703346 3.888278 6.095148 5.903936 7.094699 43 H 2.833942 3.545794 5.270118 5.458953 6.781109 26 27 28 29 30 26 C 0.000000 27 C 1.386362 0.000000 28 C 2.411671 1.401640 0.000000 29 C 2.789789 2.427247 1.401855 0.000000 30 C 2.416813 2.791548 2.412661 1.386096 0.000000 31 C 3.718464 2.451484 1.430236 2.454389 3.720834 32 H 12.418040 13.658135 13.855918 12.836711 11.513047 33 H 9.609680 10.965593 11.522582 10.821069 9.445748 34 H 9.064886 10.341374 10.686863 9.822473 8.471223 35 H 11.382227 12.409441 12.285458 11.102853 9.948502 36 H 6.240969 7.309438 7.300182 6.210571 4.915806 37 H 2.895235 4.223917 5.260800 5.286719 4.295697 38 H 1.085759 2.133980 3.389821 3.875358 3.406459 39 H 2.152149 1.085228 2.155479 3.408158 3.876721 40 H 3.875088 3.408042 2.155452 1.085339 2.151428 41 H 3.394197 3.876289 3.401886 2.152157 1.084878 42 H 8.261002 9.416760 9.561694 8.576307 7.293700 43 H 7.747617 9.011651 9.414668 8.640289 7.315047 31 32 33 34 35 31 C 0.000000 32 H 15.209675 0.000000 33 H 12.944749 4.159555 0.000000 34 H 12.073387 4.818103 3.480144 0.000000 35 H 13.495009 5.367184 6.979171 4.276762 0.000000 36 H 8.615462 6.638388 5.440491 4.529250 5.891455 37 H 6.593071 10.689618 7.351471 7.073028 10.228795 38 H 4.583418 12.432094 9.333160 9.006067 11.687228 39 H 2.667896 14.556533 11.690936 11.180234 13.406148 40 H 2.672064 13.167010 11.451085 10.317507 11.192765 41 H 4.603486 10.744784 9.001619 7.876553 9.035273 42 H 10.885862 4.581459 3.839023 4.478378 6.120530 43 H 10.793605 5.163273 2.788377 4.381885 7.173684 36 37 38 39 40 36 H 0.000000 37 H 5.552143 0.000000 38 H 6.590317 2.245826 0.000000 39 H 8.310634 4.680196 2.463022 0.000000 40 H 6.539263 6.309551 4.960605 4.300063 0.000000 41 H 4.107996 4.768464 4.296837 4.961485 2.490990 42 H 2.712854 7.073418 8.396115 10.331846 8.944007 43 H 3.412999 6.101519 7.657185 9.812355 9.203720 41 42 43 41 H 0.000000 42 H 6.588604 0.000000 43 H 6.833632 1.786985 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3431989 0.0578444 0.0549984 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2817.9809143377 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2817.9357898073 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98972.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAPF) = -1753.56379381 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000506 0.000000061 0.000000080 2 9 0.000000049 -0.000000646 0.000000008 3 9 -0.000000555 0.000000142 -0.000000045 4 8 0.000000422 0.000000097 0.000000052 5 1 0.000000386 -0.000000153 0.000000054 6 7 0.000000338 0.000000375 -0.000000003 7 7 -0.000000165 0.000000318 -0.000000053 8 7 0.000000115 0.000000527 -0.000000066 9 7 -0.000000045 0.000000054 0.000000080 10 7 -0.000000358 -0.000000282 -0.000000085 11 6 -0.000000001 0.000000618 0.000000038 12 6 0.000000313 0.000000410 0.000000157 13 6 0.000000071 0.000000484 0.000000083 14 6 0.000000015 0.000000106 0.000000064 15 6 -0.000000113 -0.000000071 -0.000000030 16 6 0.000000079 -0.000000221 0.000000059 17 6 -0.000000133 -0.000000636 -0.000000027 18 6 -0.000000404 -0.000000366 -0.000000033 19 6 -0.000000571 -0.000000280 -0.000000046 20 6 -0.000000510 -0.000000137 -0.000000151 21 6 -0.000000061 0.000000078 0.000000024 22 6 0.000000151 -0.000000002 -0.000000130 23 6 0.000000495 -0.000000014 0.000000083 24 6 0.000000188 -0.000000106 -0.000000070 25 6 0.000000073 0.000000014 -0.000000030 26 6 0.000000247 -0.000000092 0.000000143 27 6 0.000000157 -0.000000081 0.000000002 28 6 -0.000000150 -0.000000236 -0.000000075 29 6 -0.000000355 -0.000000112 -0.000000071 30 6 -0.000000259 -0.000000145 0.000000022 31 6 -0.000000263 -0.000000156 0.000000047 32 1 -0.000000117 0.000000424 -0.000000040 33 1 0.000000568 0.000000457 0.000000060 34 1 0.000000285 -0.000000325 0.000000029 35 1 -0.000000567 -0.000000667 -0.000000074 36 1 -0.000000289 0.000000063 -0.000000053 37 1 0.000000677 -0.000000050 0.000000092 38 1 0.000000506 -0.000000009 0.000000045 39 1 0.000000302 -0.000000101 0.000000050 40 1 -0.000000585 -0.000000270 -0.000000073 41 1 -0.000000383 -0.000000164 -0.000000060 42 1 -0.000000223 0.000000468 -0.000000046 43 1 0.000000164 0.000000625 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000677 RMS 0.000000272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000022 Search for a local minimum. Step number 5 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 DE= -1.00D-11 DEPred=-3.74D-12 R= 2.67D+00 Trust test= 2.67D+00 RLast= 1.32D-05 DXMaxT set to 7.50D-02 ITU= 0 0 -1 -1 0 Eigenvalues --- 0.00230 0.01037 0.01148 0.01162 0.01217 Eigenvalues --- 0.01468 0.01503 0.01554 0.01567 0.01685 Eigenvalues --- 0.01780 0.01800 0.01835 0.01930 0.02030 Eigenvalues --- 0.02064 0.02067 0.02123 0.02129 0.02136 Eigenvalues --- 0.02167 0.02169 0.02170 0.02186 0.02197 Eigenvalues --- 0.02203 0.02222 0.02243 0.02254 0.02277 Eigenvalues --- 0.02326 0.02443 0.02459 0.02504 0.02543 Eigenvalues --- 0.03181 0.04548 0.05529 0.06094 0.06665 Eigenvalues --- 0.07146 0.07648 0.09182 0.12661 0.14939 Eigenvalues --- 0.15958 0.15971 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16036 0.16067 Eigenvalues --- 0.16889 0.19760 0.21040 0.22057 0.22128 Eigenvalues --- 0.22328 0.23205 0.23310 0.23602 0.23828 Eigenvalues --- 0.23985 0.24001 0.24656 0.24823 0.24930 Eigenvalues --- 0.24963 0.24973 0.24985 0.24997 0.25459 Eigenvalues --- 0.25896 0.26183 0.27138 0.27706 0.30045 Eigenvalues --- 0.33600 0.34522 0.35034 0.35125 0.35197 Eigenvalues --- 0.35338 0.35369 0.35434 0.35491 0.35576 Eigenvalues --- 0.35733 0.35856 0.35950 0.36000 0.36780 Eigenvalues --- 0.39381 0.40547 0.41471 0.42219 0.42470 Eigenvalues --- 0.43296 0.44086 0.44267 0.45110 0.45582 Eigenvalues --- 0.46218 0.46498 0.46709 0.46804 0.47548 Eigenvalues --- 0.47918 0.50151 0.50955 0.51698 0.53823 Eigenvalues --- 0.53888 0.53950 0.55199 0.55753 0.56893 Eigenvalues --- 0.59995 0.62312 1.26171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.46778005D-13. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29839440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37146 -0.00000 0.00000 -0.00000 -0.00000 3.37146 R2 3.21382 0.00000 0.00000 0.00000 0.00000 3.21382 R3 2.53493 -0.00000 0.00000 -0.00000 -0.00000 2.53493 R4 2.56824 0.00000 0.00000 0.00000 0.00000 2.56824 R5 1.82589 0.00000 0.00000 0.00000 0.00000 1.82589 R6 2.67310 -0.00000 0.00000 -0.00000 -0.00000 2.67310 R7 2.56914 0.00000 0.00000 0.00000 0.00000 2.56914 R8 2.48764 0.00000 0.00000 0.00000 0.00000 2.48764 R9 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R10 2.49382 -0.00000 0.00000 -0.00000 -0.00000 2.49382 R11 2.55117 -0.00000 0.00000 -0.00000 -0.00000 2.55117 R12 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R13 2.52670 0.00000 0.00000 0.00000 0.00000 2.52670 R14 2.54220 -0.00000 0.00000 -0.00000 -0.00000 2.54220 R15 2.19678 -0.00000 0.00000 -0.00000 -0.00000 2.19678 R16 2.04270 0.00000 0.00000 0.00000 0.00000 2.04270 R17 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 R18 2.92291 0.00000 0.00000 0.00000 0.00000 2.92291 R19 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R20 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R21 2.96445 -0.00000 0.00000 0.00000 0.00000 2.96445 R22 2.78239 -0.00000 0.00000 -0.00000 -0.00000 2.78239 R23 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R24 2.63748 -0.00000 0.00000 -0.00000 -0.00000 2.63748 R25 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R26 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R27 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 R28 2.58899 -0.00000 0.00000 -0.00000 -0.00000 2.58899 R29 2.05750 0.00000 0.00000 -0.00000 -0.00000 2.05750 R30 2.57491 -0.00000 0.00000 -0.00000 -0.00000 2.57491 R31 2.62179 -0.00000 0.00000 -0.00000 -0.00000 2.62179 R32 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R33 2.63380 -0.00000 0.00000 -0.00000 -0.00000 2.63380 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R36 2.64839 0.00000 0.00000 0.00000 0.00000 2.64839 R37 2.64950 -0.00000 0.00000 -0.00000 -0.00000 2.64950 R38 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R39 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R40 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R41 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R42 2.64912 0.00000 0.00000 0.00000 0.00000 2.64912 R43 2.70276 0.00000 0.00000 0.00000 0.00000 2.70276 R44 2.61934 -0.00000 0.00000 -0.00000 -0.00000 2.61934 R45 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R46 2.05012 -0.00000 0.00000 0.00000 0.00000 2.05012 A1 1.54967 0.00000 0.00000 0.00000 0.00000 1.54967 A2 1.88649 0.00000 0.00000 0.00000 0.00000 1.88649 A3 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A4 1.78195 0.00000 0.00000 0.00000 0.00000 1.78195 A5 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A6 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A7 2.25479 -0.00000 0.00000 -0.00000 -0.00000 2.25479 A8 1.95938 -0.00000 0.00000 -0.00000 -0.00000 1.95938 A9 2.01507 -0.00000 0.00000 -0.00000 -0.00000 2.01507 A10 2.14875 0.00000 0.00000 -0.00000 -0.00000 2.14875 A11 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A12 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A13 2.21770 0.00000 0.00000 -0.00000 -0.00000 2.21770 A14 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A15 1.93549 -0.00000 0.00000 -0.00000 -0.00000 1.93549 A16 1.87796 -0.00000 0.00000 -0.00000 -0.00000 1.87796 A17 1.92135 -0.00000 0.00000 -0.00000 -0.00000 1.92135 A18 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A19 1.88631 0.00000 0.00000 0.00000 0.00000 1.88631 A20 1.91921 -0.00000 0.00000 0.00000 0.00000 1.91921 A21 1.82857 -0.00000 0.00000 -0.00000 -0.00000 1.82857 A22 1.94296 0.00000 0.00000 -0.00000 -0.00000 1.94296 A23 1.95777 0.00000 0.00000 0.00000 0.00000 1.95777 A24 1.89876 0.00000 0.00000 -0.00000 -0.00000 1.89876 A25 1.96967 0.00000 0.00000 -0.00000 -0.00000 1.96967 A26 1.86681 -0.00000 0.00000 0.00000 0.00000 1.86681 A27 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A28 2.11138 0.00000 0.00000 0.00000 0.00000 2.11138 A29 2.08166 0.00000 0.00000 -0.00000 -0.00000 2.08166 A30 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A31 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A32 2.06793 -0.00000 0.00000 -0.00000 -0.00000 2.06793 A33 2.07372 0.00000 0.00000 0.00000 0.00000 2.07372 A34 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 A35 2.11600 -0.00000 0.00000 -0.00000 -0.00000 2.11600 A36 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 A37 2.08195 -0.00000 0.00000 -0.00000 -0.00000 2.08195 A38 2.15864 0.00000 0.00000 0.00000 0.00000 2.15864 A39 2.15867 -0.00000 0.00000 -0.00000 -0.00000 2.15867 A40 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A41 2.12458 0.00000 0.00000 0.00000 0.00000 2.12458 A42 2.07977 0.00000 0.00000 0.00000 0.00000 2.07977 A43 2.22601 0.00000 0.00000 0.00000 0.00000 2.22601 A44 2.04975 -0.00000 0.00000 -0.00000 -0.00000 2.04975 A45 2.00736 0.00000 0.00000 0.00000 0.00000 2.00736 A46 1.96471 -0.00000 0.00000 -0.00000 -0.00000 1.96471 A47 2.19377 0.00000 0.00000 0.00000 0.00000 2.19377 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.94571 -0.00000 0.00000 -0.00000 -0.00000 1.94571 A50 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A51 2.23246 0.00000 0.00000 0.00000 0.00000 2.23246 A52 2.00520 0.00000 0.00000 0.00000 0.00000 2.00520 A53 2.08882 -0.00000 0.00000 -0.00000 -0.00000 2.08882 A54 2.18901 0.00000 0.00000 0.00000 0.00000 2.18901 A55 2.12471 -0.00000 0.00000 -0.00000 -0.00000 2.12471 A56 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A57 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A58 2.10681 -0.00000 0.00000 -0.00000 -0.00000 2.10681 A59 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A60 2.07446 0.00000 0.00000 0.00000 0.00000 2.07447 A61 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A62 2.10498 -0.00000 0.00000 -0.00000 -0.00000 2.10498 A63 2.08783 0.00000 0.00000 0.00000 0.00000 2.08783 A64 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A65 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A66 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A67 2.09183 -0.00000 0.00000 -0.00000 -0.00000 2.09183 A68 2.08732 -0.00000 0.00000 -0.00000 -0.00000 2.08732 A69 2.10403 0.00000 0.00000 0.00000 0.00000 2.10403 A70 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A71 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07209 A72 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A73 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 A74 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D2 3.08637 -0.00000 0.00000 0.00000 0.00000 3.08637 D3 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D4 3.11479 -0.00000 0.00000 -0.00000 -0.00000 3.11479 D5 -2.90064 0.00000 0.00000 0.00000 0.00000 -2.90064 D6 -0.85127 -0.00000 0.00000 0.00000 0.00000 -0.85127 D7 1.23993 -0.00000 0.00000 0.00000 0.00000 1.23993 D8 0.00457 0.00000 0.00000 0.00000 0.00000 0.00457 D9 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D10 -0.01406 -0.00000 0.00000 -0.00000 -0.00000 -0.01406 D11 3.12537 -0.00000 0.00000 -0.00000 -0.00000 3.12537 D12 -0.01503 -0.00000 0.00000 -0.00000 -0.00000 -0.01503 D13 -3.00290 -0.00000 0.00000 -0.00000 -0.00000 -3.00290 D14 0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D15 -3.12694 0.00000 0.00000 0.00000 0.00000 -3.12694 D16 0.01934 0.00000 0.00000 0.00000 0.00000 0.01934 D17 -3.12020 0.00000 0.00000 0.00000 0.00000 -3.12020 D18 2.98962 0.00000 0.00000 0.00000 0.00000 2.98962 D19 -0.14993 0.00000 0.00000 0.00000 0.00000 -0.14993 D20 1.71650 -0.00000 0.00000 -0.00000 -0.00000 1.71650 D21 -0.38872 -0.00000 0.00000 -0.00000 -0.00000 -0.38872 D22 -2.48006 -0.00000 0.00000 -0.00000 -0.00000 -2.48006 D23 -1.23807 -0.00000 0.00000 -0.00000 -0.00000 -1.23807 D24 2.93990 -0.00000 0.00000 -0.00000 -0.00000 2.93990 D25 0.84856 0.00000 0.00000 -0.00000 -0.00000 0.84855 D26 0.01194 -0.00000 0.00000 -0.00000 -0.00000 0.01194 D27 -3.08083 -0.00000 0.00000 -0.00000 -0.00000 -3.08083 D28 -0.01595 0.00000 0.00000 0.00000 0.00000 -0.01595 D29 -3.13936 -0.00000 0.00000 0.00000 0.00000 -3.13936 D30 1.20674 -0.00000 0.00000 0.00000 0.00000 1.20674 D31 -0.87264 -0.00000 0.00000 0.00000 0.00000 -0.87264 D32 -2.94157 0.00000 0.00000 0.00000 0.00000 -2.94157 D33 -2.99863 -0.00000 0.00000 0.00000 0.00000 -2.99863 D34 1.20518 -0.00000 0.00000 0.00000 0.00000 1.20518 D35 -0.86375 0.00000 0.00000 0.00000 0.00000 -0.86375 D36 -0.90075 0.00000 0.00000 0.00000 0.00000 -0.90075 D37 -2.98013 0.00000 0.00000 0.00000 0.00000 -2.98013 D38 1.23413 0.00000 0.00000 0.00000 0.00000 1.23413 D39 -0.10107 -0.00000 0.00000 -0.00000 -0.00000 -0.10107 D40 -3.12003 -0.00000 0.00000 -0.00000 -0.00000 -3.12003 D41 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 D42 -1.11371 -0.00000 0.00000 -0.00000 -0.00000 -1.11371 D43 -2.24538 -0.00000 0.00000 -0.00000 -0.00000 -2.24538 D44 1.01885 -0.00000 0.00000 -0.00000 -0.00000 1.01885 D45 0.13119 -0.00000 0.00000 -0.00000 -0.00000 0.13119 D46 -2.99793 -0.00000 0.00000 -0.00000 -0.00000 -2.99793 D47 -1.92945 -0.00000 0.00000 -0.00000 -0.00000 -1.92945 D48 1.22462 -0.00000 0.00000 -0.00000 -0.00000 1.22462 D49 2.26627 -0.00000 0.00000 -0.00000 -0.00000 2.26627 D50 -0.86285 -0.00000 0.00000 -0.00000 -0.00000 -0.86285 D51 -3.04911 0.00000 0.00000 0.00000 0.00000 -3.04911 D52 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D53 -0.02805 0.00000 0.00000 -0.00000 -0.00000 -0.02805 D54 3.02081 -0.00000 0.00000 -0.00000 -0.00000 3.02081 D55 0.02679 -0.00000 0.00000 0.00000 0.00000 0.02679 D56 3.10358 0.00000 0.00000 0.00000 0.00000 3.10358 D57 -2.99231 -0.00000 0.00000 0.00000 0.00000 -2.99231 D58 0.08448 0.00000 0.00000 0.00000 0.00000 0.08448 D59 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D60 -0.06573 -0.00000 0.00000 -0.00000 -0.00000 -0.06573 D61 0.09037 -0.00000 0.00000 0.00000 0.00000 0.09037 D62 -3.11774 -0.00000 0.00000 -0.00000 -0.00000 -3.11774 D63 -3.10919 0.00000 0.00000 0.00000 0.00000 -3.10919 D64 0.10606 0.00000 0.00000 0.00000 0.00000 0.10606 D65 0.09959 0.00000 0.00000 0.00000 0.00000 0.09959 D66 -2.96835 0.00000 0.00000 0.00000 0.00000 -2.96835 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02261 -0.00000 0.00000 -0.00000 -0.00000 3.02261 D69 3.02535 0.00000 0.00000 -0.00000 -0.00000 3.02535 D70 -0.04960 -0.00000 0.00000 -0.00000 -0.00000 -0.04960 D71 0.07739 -0.00000 0.00000 -0.00000 -0.00000 0.07739 D72 -3.11973 -0.00000 0.00000 -0.00000 -0.00000 -3.11973 D73 -3.07642 -0.00000 0.00000 -0.00000 -0.00000 -3.07642 D74 0.00964 -0.00000 0.00000 -0.00000 -0.00000 0.00964 D75 0.01273 -0.00000 0.00000 -0.00000 -0.00000 0.01273 D76 3.13493 -0.00000 0.00000 -0.00000 -0.00000 3.13493 D77 -3.10468 0.00000 0.00000 0.00000 0.00000 -3.10468 D78 0.01752 0.00000 0.00000 0.00000 0.00000 0.01752 D79 -2.96514 -0.00000 0.00000 -0.00000 -0.00000 -2.96514 D80 0.17455 -0.00000 0.00000 -0.00000 -0.00000 0.17455 D81 0.19670 -0.00000 0.00000 -0.00000 -0.00000 0.19670 D82 -2.94679 -0.00000 0.00000 -0.00000 -0.00000 -2.94679 D83 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D84 0.02376 -0.00000 0.00000 0.00000 0.00000 0.02376 D85 0.00868 0.00000 0.00000 -0.00000 -0.00000 0.00868 D86 -3.11593 -0.00000 0.00000 -0.00000 -0.00000 -3.11593 D87 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D88 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D89 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D90 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D91 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D92 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D93 3.12199 0.00000 0.00000 0.00000 0.00000 3.12199 D94 -0.01371 -0.00000 0.00000 -0.00000 -0.00000 -0.01371 D95 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D96 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D97 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D98 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D99 0.00395 0.00000 0.00000 0.00000 0.00000 0.00395 D100 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00195 -0.00000 0.00000 -0.00000 -0.00000 0.00195 D104 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D105 -3.13835 -0.00000 0.00000 -0.00000 -0.00000 -3.13835 D106 0.00272 0.00000 0.00000 0.00000 0.00000 0.00273 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.712427D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7841 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7007 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3414 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3591 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9662 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4145 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3595 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3164 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3197 -DE/DX = 0.0 ! ! R11 R(8,12) 1.35 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4361 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3371 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3453 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1625 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0809 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0799 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5467 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0884 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0936 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5687 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4724 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3973 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3957 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3894 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0834 -DE/DX = 0.0 ! ! R27 R(17,18) 1.4019 -DE/DX = 0.0 ! ! R28 R(18,19) 1.37 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0888 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3626 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3874 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0843 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3937 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0817 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4698 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4015 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4021 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3864 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0858 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4016 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0852 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4019 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4302 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3861 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0853 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0849 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7896 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.0877 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3141 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.0982 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.748 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.3503 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1901 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2641 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.4549 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1142 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.4291 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3743 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0649 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5607 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.8953 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5994 -DE/DX = 0.0 ! ! A17 A(8,13,43) 110.0851 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.2265 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0778 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.9627 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7691 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.3236 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1717 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.7911 -DE/DX = 0.0 ! ! A25 A(13,14,21) 112.854 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.9603 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.3874 -DE/DX = 0.0 ! ! A28 A(14,15,20) 120.9731 -DE/DX = 0.0 ! ! A29 A(16,15,20) 119.2703 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.4309 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.8781 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.4837 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.8156 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.8372 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.2378 -DE/DX = 0.0 ! ! A36 A(17,18,19) 116.8867 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.2868 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.6812 -DE/DX = 0.0 ! ! A39 A(18,19,20) 123.6825 -DE/DX = 0.0 ! ! A40 A(3,20,15) 119.0003 -DE/DX = 0.0 ! ! A41 A(3,20,19) 121.7296 -DE/DX = 0.0 ! ! A42 A(15,20,19) 119.162 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.5408 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.4423 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0134 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.5694 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.694 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.6705 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.4809 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.5944 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9105 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.8895 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.6805 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4209 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.7368 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1652 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.098 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7116 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.4234 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.8581 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7684 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.6067 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.6241 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9468 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9163 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1366 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8531 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.5948 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.552 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6199 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.7221 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.658 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9063 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9596 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.2321 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8359 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.2658 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.4645 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.1944 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -48.7739 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 71.0428 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2619 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7859 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.8057 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.0703 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.8609 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -172.0535 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3723 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.1605 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 1.108 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -178.7745 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 171.2924 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -8.5902 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.3482 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.2718 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -142.097 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.9362 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.4438 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.6186 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6838 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5183 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9141 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8718 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1409 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -49.9985 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.5395 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.8087 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 69.0519 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.4892 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.6093 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -170.7487 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.7103 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -5.7909 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.7644 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.1629 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.8106 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.6508 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3756 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.5167 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -171.7685 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.5492 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.1656 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.8476 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.4377 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.7012 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.0147 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.6069 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 173.0795 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.5348 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 177.8219 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -171.4469 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.8403 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9552 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.7662 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 5.1778 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.6332 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1433 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 6.0769 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.7061 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -170.0737 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.3934 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.1829 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 173.3399 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.842 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.434 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.7475 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.266 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.5525 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.7294 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6182 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -177.8853 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 1.0035 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -169.8902 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 10.0011 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 11.27 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -168.8388 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.6113 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 1.3615 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.4974 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -178.5298 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.6357 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.3352 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.4702 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.5589 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.1655 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.828 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 178.8768 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.7857 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.1995 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9806 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.4664 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.3535 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.2261 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.847 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9544 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0276 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.112 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9177 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8142 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.1561 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196279 5.316872 7.773675 2 9 0 -0.041795 7.403803 1.286760 3 9 0 3.038451 10.141444 4.861485 4 8 0 2.711506 5.903071 5.086711 5 1 0 1.756819 5.755110 5.070573 6 7 0 4.769975 6.209032 1.515404 7 7 0 4.780614 8.211884 2.573967 8 7 0 4.688098 7.200507 3.465584 9 7 0 1.892148 7.698997 8.790954 10 7 0 -0.153218 9.193956 15.956518 11 6 0 4.831314 7.564183 1.425296 12 6 0 4.669106 6.018289 2.814003 13 6 0 4.437328 7.476444 4.852458 14 6 0 2.938450 7.295562 5.188675 15 6 0 2.085649 8.090861 4.139340 16 6 0 1.338898 7.389188 3.189387 17 6 0 0.672214 8.089750 2.191800 18 6 0 0.669921 9.491434 2.165090 19 6 0 1.450689 10.130058 3.092211 20 6 0 2.174368 9.480656 4.046777 21 6 0 2.583062 7.820628 6.517547 22 6 0 2.216859 7.096029 7.642583 23 6 0 1.748012 5.478374 9.406247 24 6 0 1.641476 6.817907 9.776150 25 6 0 1.265430 7.305829 11.110614 26 6 0 1.198005 6.448345 12.217089 27 6 0 0.833071 6.929911 13.464854 28 6 0 0.531093 8.289218 13.625127 29 6 0 0.603048 9.156390 12.526023 30 6 0 0.968370 8.665240 11.282409 31 6 0 0.153849 8.789334 14.910875 32 1 0 4.923420 8.089954 0.485332 33 1 0 4.579924 5.072785 3.327971 34 1 0 1.330400 6.306409 3.154281 35 1 0 0.009436 10.009853 1.471948 36 1 0 2.592765 8.896920 6.648533 37 1 0 1.562918 4.603928 10.015420 38 1 0 1.446666 5.396531 12.113514 39 1 0 0.784103 6.264934 14.321083 40 1 0 0.370414 10.208367 12.657128 41 1 0 1.029518 9.324879 10.423284 42 1 0 4.744915 8.502625 5.044675 43 1 0 5.011430 6.790506 5.481638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.172470 0.000000 3 F 5.697947 5.455388 0.000000 4 O 2.798011 4.926712 4.256927 0.000000 5 H 2.773434 4.502271 4.574519 0.966219 0.000000 6 N 6.825381 4.963153 5.445943 4.133418 4.682348 7 N 6.488208 5.056237 3.462813 3.990703 4.627322 8 N 5.321363 5.211573 3.649518 2.866760 3.641093 9 N 2.608040 7.755012 4.766580 4.197394 4.199791 10 N 9.354722 14.779001 11.583793 11.712782 11.574874 11 C 7.231579 4.877715 4.654462 4.545200 5.100324 12 C 5.586162 5.142442 4.883812 3.001779 3.693614 13 C 4.268438 5.725559 3.009844 2.347092 3.193069 14 C 3.338901 4.911061 2.866373 1.414543 1.945043 15 C 4.573363 3.624263 2.373650 2.464881 2.535953 16 C 5.103459 2.350855 3.641333 2.773524 2.526605 17 C 6.416304 1.341429 4.115306 4.161824 3.861896 18 C 7.156323 2.374070 3.647327 5.057696 4.856263 19 C 6.755647 3.594389 2.377278 4.840982 4.811216 20 C 5.588143 4.103949 1.359054 3.764186 3.886154 21 C 2.827765 5.867261 2.887232 2.396000 2.653822 22 C 1.784099 6.752239 4.205243 2.863617 2.936824 23 C 1.700681 8.534445 6.638096 4.446018 4.344505 24 C 2.563360 8.674469 6.095192 4.896195 4.825483 25 C 3.994695 9.910931 7.087731 6.351871 6.255260 26 C 4.692622 11.041834 8.433927 7.309603 7.201773 27 C 6.070399 12.218672 9.444343 8.647323 8.526278 28 C 6.771054 12.383355 9.301560 9.129756 9.005804 29 C 6.313881 11.393350 8.102263 8.388864 8.275483 30 C 5.003054 10.125447 6.905989 7.003912 6.904884 31 C 8.195677 13.695784 10.542266 10.553971 10.421495 32 H 8.261188 5.076067 5.187719 5.554072 6.041796 33 H 5.050310 5.564214 5.515352 2.696948 3.387056 34 H 4.802888 2.564143 4.532050 2.409236 2.039102 35 H 8.155864 2.613124 4.547660 6.101914 5.840059 36 H 3.773578 6.157834 2.222840 3.378834 3.613825 37 H 2.436156 9.306122 7.707420 5.224863 5.080780 38 H 4.404823 11.111403 8.811351 7.157678 7.058880 39 H 6.764733 13.110024 10.468687 9.440310 9.315473 40 H 7.149029 11.718395 8.239840 9.018176 8.905584 41 H 4.944277 9.397570 5.969606 6.558724 6.474853 42 H 4.908361 6.184006 2.373037 3.300636 4.059338 43 H 3.917921 6.596076 3.937768 2.496629 3.439986 6 7 8 9 10 6 N 0.000000 7 N 2.265410 0.000000 8 N 2.189275 1.351452 0.000000 9 N 7.964642 6.874389 6.035346 0.000000 10 N 15.546491 14.296847 13.543841 7.600245 0.000000 11 C 1.359528 1.319671 2.077389 7.931569 15.448564 12 C 1.316403 2.209504 1.350021 6.801487 14.354977 13 C 3.585096 2.418726 1.436122 4.694595 12.137673 14 C 4.245934 3.327148 2.457509 3.772787 11.362603 15 C 4.199039 3.118955 2.831858 4.672100 12.077874 16 C 3.995908 3.591793 3.365862 5.637342 12.980109 17 C 4.559195 4.127944 4.305880 6.722333 13.833585 18 C 5.292135 4.324607 4.804724 6.971997 13.819173 19 C 5.373865 3.877676 4.382065 6.211330 12.997662 20 C 4.883498 3.251380 3.443211 5.075546 12.138442 21 C 5.692211 4.531461 3.759017 2.379188 9.923076 22 C 6.696827 5.788682 4.854407 1.337073 8.896071 23 C 8.481246 7.959196 6.848455 2.308793 7.766999 24 C 8.854273 7.979273 7.017944 1.345275 6.860284 25 C 10.273892 9.276411 8.376887 2.434785 5.390768 26 C 11.284605 10.437191 9.451737 3.712730 4.831927 27 C 12.601914 11.654955 10.720068 4.853708 3.508141 28 C 12.997719 11.840293 11.030970 5.056685 2.592724 29 C 12.136059 10.834554 10.129397 4.211474 3.513068 30 C 10.764737 9.517127 8.779783 2.827426 4.835783 31 C 14.401570 13.188620 12.412835 6.454761 1.162488 32 H 2.149991 2.097059 3.119037 8.850131 16.320192 33 H 2.147691 3.234616 2.134910 6.630635 14.102017 34 H 3.811309 3.983915 3.488618 5.833262 13.207434 35 H 6.091869 5.216444 5.810068 7.902690 14.508443 36 H 6.189830 4.675259 4.171259 2.552617 9.709132 37 H 9.225608 8.873902 7.707745 3.344722 7.701307 38 H 11.136628 10.490204 9.409990 4.066842 5.634602 39 H 13.411776 12.560153 11.574037 5.819504 3.483157 40 H 12.628889 11.185077 10.591228 4.853855 3.491303 41 H 10.151347 8.770476 8.142957 2.460106 5.659743 42 H 4.209151 2.488012 2.047503 4.776893 11.980733 43 H 4.015897 3.244709 2.082575 4.637547 11.923643 11 12 13 14 15 11 C 0.000000 12 C 2.084372 0.000000 13 C 3.450849 2.516989 0.000000 14 C 4.221150 3.204008 1.546737 0.000000 15 C 3.896421 3.567398 2.533070 1.568718 0.000000 16 C 3.916581 3.620851 3.517625 2.562126 1.397280 17 C 4.261673 4.544583 4.650949 3.840289 2.406389 18 C 4.645296 5.336413 5.047325 4.371515 2.804202 19 C 4.559708 5.228982 4.365793 3.826613 2.378650 20 C 4.195758 4.442008 3.128414 2.581160 1.395696 21 C 5.572380 4.616952 2.515808 1.472378 2.444651 22 C 6.760858 5.521795 3.586084 2.565574 3.644121 23 C 8.806414 7.230628 5.653468 4.744178 5.888921 24 C 8.970437 7.633965 5.700281 4.791160 5.795802 25 C 10.324129 9.059609 7.018160 6.153735 7.063122 26 C 11.441539 10.032523 8.110980 7.290097 8.290705 27 C 12.701937 11.357238 9.352152 8.547600 9.480610 28 C 12.955827 11.796638 9.637375 8.829294 9.614372 29 C 11.984969 10.986530 8.741140 7.921708 8.583118 30 C 10.644122 9.613309 7.402107 6.549109 7.252700 31 C 14.326217 13.206080 11.011068 10.222843 10.965659 32 H 1.080949 3.127168 4.436718 5.166488 4.626524 33 H 3.144906 1.079858 2.849907 3.331275 3.998564 34 H 4.102168 3.368347 3.729047 2.775429 2.173709 35 H 5.406846 6.280623 6.119823 5.455324 3.886923 36 H 5.836907 5.225067 2.940417 2.194318 2.683831 37 H 9.655866 7.969268 6.570370 5.695125 6.852756 38 H 11.418956 9.861623 8.123610 7.333835 8.441278 39 H 13.578265 12.147715 10.220992 9.439506 10.425734 40 H 12.371151 11.529207 9.214992 8.417662 8.943074 41 H 9.925597 9.059872 6.787045 5.929863 6.490467 42 H 3.740059 3.339696 1.088395 2.177396 2.839169 43 H 4.133392 2.798175 1.093604 2.153637 3.471726 16 17 18 19 20 16 C 0.000000 17 C 1.389400 0.000000 18 C 2.432314 1.401941 0.000000 19 C 2.744869 2.362122 1.370034 0.000000 20 C 2.409848 2.762613 2.409196 1.362583 0.000000 21 C 3.579209 4.736650 5.039403 4.283534 3.004568 22 C 4.548375 5.751908 6.175266 5.522521 4.314866 23 C 6.516743 7.747571 8.348729 7.848160 6.702533 24 C 6.618411 7.751091 8.125263 7.462022 6.340340 25 C 7.922006 8.972829 9.227887 8.503257 7.446733 26 C 9.077689 10.172368 10.515795 9.842878 8.769389 27 C 10.298157 11.333704 11.587609 10.872632 9.849140 28 C 10.505583 11.435938 11.523760 10.732040 9.791050 29 C 9.530858 10.389353 10.366564 9.521729 8.629705 30 C 8.201379 9.113620 9.159540 8.334127 7.380630 31 C 11.864149 12.748842 12.775535 11.964955 11.071993 32 H 4.544424 4.580916 4.783094 4.797677 4.709058 33 H 3.986123 5.065882 6.013724 5.951782 5.072742 34 H 1.083382 2.130700 3.399870 3.826044 3.403627 35 H 3.403667 2.155055 1.088782 2.171845 3.405397 36 H 3.976321 4.919604 4.914472 3.933496 2.699062 37 H 7.375811 8.611233 9.290470 8.858981 7.731820 38 H 9.144525 10.309879 10.786228 10.187748 9.070935 39 H 11.202072 12.266294 12.577421 11.894162 10.855186 40 H 9.925919 10.681887 10.520769 9.626046 8.827341 41 H 7.494790 8.331298 8.267697 7.387173 6.480338 42 H 4.035194 4.989615 5.086780 4.160839 2.925758 43 H 4.370392 5.598201 6.094522 5.435149 4.164690 21 22 23 24 25 21 C 0.000000 22 C 1.387391 0.000000 23 C 3.811567 2.438675 0.000000 24 C 3.537022 2.227223 1.393745 0.000000 25 C 4.805979 3.602287 2.545062 1.469787 0.000000 26 C 6.023812 4.731137 3.023935 2.508272 1.401467 27 C 7.219482 5.986761 4.406401 3.777910 2.422952 28 C 7.412681 6.329008 5.213509 4.267591 2.798050 29 C 6.465794 5.540529 4.956990 3.756147 2.422130 30 C 5.101422 4.155657 3.779410 2.476798 1.402055 31 C 8.791326 7.742826 6.618515 5.697803 4.228284 32 H 6.475912 7.716191 9.822744 9.935218 11.264651 33 H 4.659560 5.319161 6.717862 7.297872 8.748822 34 H 3.895328 4.642646 6.320373 6.648875 8.019120 35 H 6.072424 7.172156 9.301078 9.044990 10.089259 36 H 1.084277 2.091088 4.472700 3.874175 4.919711 37 H 4.860346 3.502651 1.081669 2.228256 2.930566 38 H 6.203425 4.844658 2.725216 2.742541 2.164272 39 H 8.157917 6.880834 5.069853 4.658035 3.409142 40 H 6.949213 6.183985 5.902443 4.627186 3.408444 41 H 4.464420 3.756308 4.043043 2.660486 2.145843 42 H 2.703346 3.888278 6.095148 5.903936 7.094699 43 H 2.833942 3.545794 5.270118 5.458953 6.781109 26 27 28 29 30 26 C 0.000000 27 C 1.386362 0.000000 28 C 2.411671 1.401640 0.000000 29 C 2.789789 2.427247 1.401855 0.000000 30 C 2.416813 2.791548 2.412661 1.386096 0.000000 31 C 3.718464 2.451484 1.430236 2.454389 3.720834 32 H 12.418040 13.658135 13.855918 12.836711 11.513047 33 H 9.609680 10.965593 11.522582 10.821069 9.445748 34 H 9.064886 10.341374 10.686863 9.822473 8.471223 35 H 11.382227 12.409441 12.285458 11.102853 9.948502 36 H 6.240969 7.309438 7.300182 6.210571 4.915806 37 H 2.895235 4.223917 5.260800 5.286719 4.295697 38 H 1.085759 2.133980 3.389821 3.875358 3.406459 39 H 2.152149 1.085228 2.155479 3.408158 3.876721 40 H 3.875088 3.408042 2.155452 1.085339 2.151428 41 H 3.394197 3.876289 3.401886 2.152157 1.084878 42 H 8.261002 9.416760 9.561694 8.576307 7.293700 43 H 7.747617 9.011651 9.414668 8.640289 7.315047 31 32 33 34 35 31 C 0.000000 32 H 15.209675 0.000000 33 H 12.944749 4.159555 0.000000 34 H 12.073387 4.818103 3.480144 0.000000 35 H 13.495009 5.367184 6.979171 4.276762 0.000000 36 H 8.615462 6.638388 5.440491 4.529250 5.891455 37 H 6.593071 10.689618 7.351471 7.073028 10.228795 38 H 4.583418 12.432094 9.333160 9.006067 11.687228 39 H 2.667896 14.556533 11.690936 11.180234 13.406148 40 H 2.672064 13.167010 11.451085 10.317507 11.192765 41 H 4.603486 10.744784 9.001619 7.876553 9.035273 42 H 10.885862 4.581459 3.839023 4.478378 6.120530 43 H 10.793605 5.163273 2.788377 4.381885 7.173684 36 37 38 39 40 36 H 0.000000 37 H 5.552143 0.000000 38 H 6.590317 2.245826 0.000000 39 H 8.310634 4.680196 2.463022 0.000000 40 H 6.539263 6.309551 4.960605 4.300063 0.000000 41 H 4.107996 4.768464 4.296837 4.961485 2.490990 42 H 2.712854 7.073418 8.396115 10.331846 8.944007 43 H 3.412999 6.101519 7.657185 9.812355 9.203720 41 42 43 41 H 0.000000 42 H 6.588604 0.000000 43 H 6.833632 1.786985 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3431989 0.0578444 0.0549984 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04409 -24.76381 -24.76298 -19.24837 -14.46416 Alpha occ. eigenvalues -- -14.40808 -14.39230 -14.37901 -14.35973 -10.33281 Alpha occ. eigenvalues -- -10.32038 -10.31154 -10.30652 -10.29733 -10.29260 Alpha occ. eigenvalues -- -10.28171 -10.27895 -10.27638 -10.27506 -10.26706 Alpha occ. eigenvalues -- -10.26327 -10.26073 -10.25833 -10.25600 -10.25597 Alpha occ. eigenvalues -- -10.25302 -10.24837 -10.23885 -10.23470 -10.22630 Alpha occ. eigenvalues -- -8.05947 -6.00588 -6.00224 -5.99968 -1.25093 Alpha occ. eigenvalues -- -1.24643 -1.11255 -1.10137 -1.02543 -0.93550 Alpha occ. eigenvalues -- -0.93203 -0.91278 -0.90050 -0.87116 -0.85920 Alpha occ. eigenvalues -- -0.85767 -0.83145 -0.80158 -0.79832 -0.77510 Alpha occ. eigenvalues -- -0.76797 -0.74148 -0.69381 -0.68372 -0.65838 Alpha occ. eigenvalues -- -0.65240 -0.63870 -0.63325 -0.62307 -0.61001 Alpha occ. eigenvalues -- -0.59881 -0.59063 -0.57352 -0.56411 -0.55583 Alpha occ. eigenvalues -- -0.54533 -0.53807 -0.52499 -0.51988 -0.51253 Alpha occ. eigenvalues -- -0.49956 -0.48702 -0.48320 -0.47964 -0.47598 Alpha occ. eigenvalues -- -0.47045 -0.46506 -0.46023 -0.45420 -0.45113 Alpha occ. eigenvalues -- -0.44640 -0.44123 -0.43673 -0.43133 -0.42797 Alpha occ. eigenvalues -- -0.42041 -0.40751 -0.40301 -0.39248 -0.39061 Alpha occ. eigenvalues -- -0.38170 -0.37604 -0.37471 -0.36794 -0.34811 Alpha occ. eigenvalues -- -0.34406 -0.33846 -0.33607 -0.32842 -0.32145 Alpha occ. eigenvalues -- -0.30019 -0.29784 -0.28454 -0.28011 -0.27415 Alpha occ. eigenvalues -- -0.27030 -0.25129 -0.20021 Alpha virt. eigenvalues -- -0.16391 -0.08175 -0.03666 -0.02602 -0.00867 Alpha virt. eigenvalues -- -0.00506 0.00217 0.00865 0.02985 0.03133 Alpha virt. eigenvalues -- 0.04923 0.05948 0.06864 0.09137 0.09550 Alpha virt. eigenvalues -- 0.09748 0.10412 0.11544 0.13106 0.13490 Alpha virt. eigenvalues -- 0.13641 0.14189 0.14903 0.15640 0.15928 Alpha virt. eigenvalues -- 0.16626 0.16750 0.17080 0.17684 0.18296 Alpha virt. eigenvalues -- 0.18985 0.19478 0.19867 0.21064 0.21709 Alpha virt. eigenvalues -- 0.22765 0.22953 0.24537 0.25126 0.26184 Alpha virt. eigenvalues -- 0.26648 0.27673 0.28667 0.29091 0.30874 Alpha virt. eigenvalues -- 0.31321 0.32314 0.33297 0.33998 0.34433 Alpha virt. eigenvalues -- 0.35339 0.36026 0.37820 0.39577 0.40015 Alpha virt. eigenvalues -- 0.40593 0.43340 0.43655 0.44321 0.46087 Alpha virt. eigenvalues -- 0.47036 0.47996 0.48887 0.48900 0.49411 Alpha virt. eigenvalues -- 0.49982 0.50681 0.51775 0.52300 0.52644 Alpha virt. eigenvalues -- 0.53082 0.53231 0.53791 0.54269 0.55186 Alpha virt. eigenvalues -- 0.55621 0.55929 0.56523 0.56665 0.56903 Alpha virt. eigenvalues -- 0.57880 0.58486 0.58868 0.59417 0.59753 Alpha virt. eigenvalues -- 0.60599 0.61131 0.61711 0.62106 0.62603 Alpha virt. eigenvalues -- 0.63386 0.63900 0.64613 0.65807 0.66077 Alpha virt. eigenvalues -- 0.66411 0.66533 0.67091 0.67256 0.68103 Alpha virt. eigenvalues -- 0.70030 0.70326 0.70791 0.71441 0.72065 Alpha virt. eigenvalues -- 0.72253 0.72444 0.73248 0.74136 0.75326 Alpha virt. eigenvalues -- 0.76010 0.76751 0.76903 0.77121 0.77955 Alpha virt. eigenvalues -- 0.78210 0.78298 0.79278 0.79632 0.80783 Alpha virt. eigenvalues -- 0.81373 0.82083 0.82373 0.83221 0.83843 Alpha virt. eigenvalues -- 0.84342 0.84736 0.84920 0.85641 0.86234 Alpha virt. eigenvalues -- 0.86540 0.87328 0.87912 0.87993 0.88299 Alpha virt. eigenvalues -- 0.89284 0.89530 0.90104 0.90651 0.92228 Alpha virt. eigenvalues -- 0.92317 0.93032 0.93979 0.94631 0.95454 Alpha virt. eigenvalues -- 0.96945 0.98148 0.98253 0.99817 1.00648 Alpha virt. eigenvalues -- 1.01390 1.02315 1.03700 1.04426 1.05735 Alpha virt. eigenvalues -- 1.06572 1.09468 1.09914 1.10408 1.12157 Alpha virt. eigenvalues -- 1.12565 1.14779 1.15484 1.16201 1.17562 Alpha virt. eigenvalues -- 1.18655 1.20586 1.21053 1.21598 1.22121 Alpha virt. eigenvalues -- 1.22295 1.23723 1.24155 1.24656 1.26221 Alpha virt. eigenvalues -- 1.26566 1.28305 1.29328 1.30064 1.31176 Alpha virt. eigenvalues -- 1.31655 1.32939 1.34370 1.34976 1.35428 Alpha virt. eigenvalues -- 1.35524 1.36255 1.36619 1.37308 1.37927 Alpha virt. eigenvalues -- 1.38364 1.39791 1.40471 1.41812 1.42691 Alpha virt. eigenvalues -- 1.43066 1.43848 1.45258 1.46508 1.46725 Alpha virt. eigenvalues -- 1.47065 1.48310 1.49283 1.49760 1.50481 Alpha virt. eigenvalues -- 1.51895 1.52152 1.52610 1.54229 1.56295 Alpha virt. eigenvalues -- 1.57529 1.58968 1.61200 1.61826 1.63177 Alpha virt. eigenvalues -- 1.66066 1.66417 1.68030 1.69635 1.71118 Alpha virt. eigenvalues -- 1.71821 1.74187 1.75121 1.75904 1.76299 Alpha virt. eigenvalues -- 1.76484 1.77862 1.78693 1.79214 1.80128 Alpha virt. eigenvalues -- 1.81221 1.81629 1.82706 1.83357 1.84239 Alpha virt. eigenvalues -- 1.84721 1.86396 1.87414 1.87713 1.88236 Alpha virt. eigenvalues -- 1.88598 1.90158 1.90646 1.91305 1.91527 Alpha virt. eigenvalues -- 1.92340 1.92729 1.93949 1.95073 1.95567 Alpha virt. eigenvalues -- 1.95739 1.96224 1.97025 1.97889 1.99135 Alpha virt. eigenvalues -- 1.99701 2.00715 2.01659 2.01867 2.02776 Alpha virt. eigenvalues -- 2.03860 2.04786 2.05440 2.05466 2.06390 Alpha virt. eigenvalues -- 2.07774 2.08510 2.09477 2.09994 2.10542 Alpha virt. eigenvalues -- 2.12414 2.13327 2.14922 2.16239 2.16664 Alpha virt. eigenvalues -- 2.18922 2.19587 2.21029 2.22244 2.23602 Alpha virt. eigenvalues -- 2.23816 2.25000 2.25792 2.26874 2.27281 Alpha virt. eigenvalues -- 2.28009 2.29804 2.30287 2.31079 2.31565 Alpha virt. eigenvalues -- 2.32019 2.32248 2.34435 2.35681 2.36123 Alpha virt. eigenvalues -- 2.37477 2.37863 2.37893 2.39103 2.39391 Alpha virt. eigenvalues -- 2.40354 2.41872 2.43028 2.43742 2.44524 Alpha virt. eigenvalues -- 2.46301 2.46988 2.47316 2.48468 2.49319 Alpha virt. eigenvalues -- 2.49827 2.50718 2.51766 2.52423 2.52670 Alpha virt. eigenvalues -- 2.54435 2.54872 2.56195 2.57245 2.59121 Alpha virt. eigenvalues -- 2.59910 2.60358 2.61241 2.62866 2.63199 Alpha virt. eigenvalues -- 2.63315 2.63757 2.64157 2.64721 2.66060 Alpha virt. eigenvalues -- 2.67182 2.67391 2.69515 2.69842 2.70312 Alpha virt. eigenvalues -- 2.71400 2.73944 2.76358 2.76746 2.78518 Alpha virt. eigenvalues -- 2.80035 2.82465 2.82497 2.83021 2.83100 Alpha virt. eigenvalues -- 2.84409 2.87052 2.88608 2.90192 2.93057 Alpha virt. eigenvalues -- 2.94980 2.95505 2.96872 2.98746 3.03897 Alpha virt. eigenvalues -- 3.03934 3.06178 3.07591 3.08726 3.12520 Alpha virt. eigenvalues -- 3.14542 3.16124 3.18232 3.18636 3.21054 Alpha virt. eigenvalues -- 3.23922 3.26275 3.29780 3.32480 3.34886 Alpha virt. eigenvalues -- 3.38150 3.40218 3.41547 3.42617 3.44212 Alpha virt. eigenvalues -- 3.49405 3.50563 3.50956 3.57579 3.66894 Alpha virt. eigenvalues -- 3.82802 3.82844 3.94281 4.04055 4.05609 Alpha virt. eigenvalues -- 4.06058 4.10644 4.11642 4.12743 4.14603 Alpha virt. eigenvalues -- 4.15370 4.17536 4.18832 4.22402 4.26136 Alpha virt. eigenvalues -- 4.29010 4.33607 4.34386 4.40335 4.41689 Alpha virt. eigenvalues -- 4.42194 4.43191 4.47357 4.52954 4.62558 Alpha virt. eigenvalues -- 4.65661 4.70811 4.78917 4.90257 5.25299 Alpha virt. eigenvalues -- 5.57770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.327816 -0.000000 -0.000003 0.022195 -0.000312 0.000000 2 F -0.000000 9.081830 0.000000 0.000000 0.000001 0.000000 3 F -0.000003 0.000000 9.115146 0.000009 0.000001 -0.000000 4 O 0.022195 0.000000 0.000009 8.207585 0.283938 -0.000073 5 H -0.000312 0.000001 0.000001 0.283938 0.402907 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000073 0.000006 6.729222 7 N -0.000000 0.000000 -0.000052 0.000168 0.000003 -0.061822 8 N -0.000030 0.000000 -0.000491 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0.000603 0.000000 24 C -0.006921 -0.010790 -0.000169 -0.000164 -0.011324 0.000000 25 C -0.004790 -0.036904 0.002676 0.002732 -0.036376 0.000000 26 C 0.002470 0.369489 -0.030711 0.000531 0.004457 0.000000 27 C 0.000061 -0.032812 0.377587 0.004081 0.000481 -0.000000 28 C 0.000001 0.003437 -0.036769 -0.038193 0.003297 0.000000 29 C 0.000001 0.000530 0.004029 0.378695 -0.033826 0.000000 30 C -0.000193 0.004722 0.000553 -0.029947 0.375948 -0.000000 31 C 0.000000 -0.000213 -0.005335 -0.005573 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000023 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000107 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000076 0.000568 37 H 0.482785 0.002590 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002590 0.566792 -0.004419 0.000016 -0.000139 0.000000 39 H -0.000002 -0.004419 0.531536 -0.000139 0.000014 0.000000 40 H 0.000000 0.000016 -0.000139 0.528270 -0.003941 0.000000 41 H -0.000009 -0.000139 0.000014 -0.003941 0.514635 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.489243 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018273 43 1 S 0.000956 2 F -0.000000 3 F 0.000134 4 O -0.001715 5 H -0.000323 6 N 0.000080 7 N 0.002824 8 N -0.036855 9 N -0.000020 10 N 0.000000 11 C -0.000263 12 C -0.000445 13 C 0.382060 14 C -0.042079 15 C 0.006251 16 C 0.000047 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000010 21 C -0.001492 22 C 0.001044 23 C -0.000001 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.001099 34 H -0.000012 35 H -0.000000 36 H 0.000065 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018273 43 H 0.534278 Mulliken charges: 1 1 S 0.351661 2 F -0.288101 3 F -0.297758 4 O -0.556222 5 H 0.334960 6 N -0.473492 7 N -0.261684 8 N -0.300426 9 N -0.492907 10 N -0.477485 11 C 0.198040 12 C 0.276310 13 C -0.071777 14 C 0.149119 15 C -0.020353 16 C -0.218298 17 C 0.362137 18 C -0.209142 19 C -0.089234 20 C 0.341458 21 C -0.107622 22 C 0.047719 23 C -0.378404 24 C 0.289971 25 C 0.055682 26 C -0.146797 27 C -0.112064 28 C 0.060381 29 C -0.107333 30 C -0.128966 31 C 0.264372 32 H 0.150305 33 H 0.165095 34 H 0.146225 35 H 0.157849 36 H 0.203539 37 H 0.187796 38 H 0.133082 39 H 0.160571 40 H 0.163105 41 H 0.171109 42 H 0.194951 43 H 0.172627 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.351661 2 F -0.288101 3 F -0.297758 4 O -0.221261 6 N -0.473492 7 N -0.261684 8 N -0.300426 9 N -0.492907 10 N -0.477485 11 C 0.348344 12 C 0.441406 13 C 0.295801 14 C 0.149119 15 C -0.020353 16 C -0.072073 17 C 0.362137 18 C -0.051292 19 C -0.089234 20 C 0.341458 21 C 0.095917 22 C 0.047719 23 C -0.190608 24 C 0.289971 25 C 0.055682 26 C -0.013715 27 C 0.048506 28 C 0.060381 29 C 0.055772 30 C 0.042143 31 C 0.264372 Electronic spatial extent (au): = 101894.3998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1566 Y= -4.9317 Z= 1.6250 Tot= 5.1949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8928 YY= -245.8104 ZZ= -220.9500 XY= -7.7199 XZ= 24.1260 YZ= -44.0450 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.3249 YY= -29.5926 ZZ= -4.7323 XY= -7.7199 XZ= 24.1260 YZ= -44.0450 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1138.8400 YYY= -4785.3996 ZZZ= -5277.4591 XYY= -487.3900 XXY= -1387.7051 XXZ= -1188.4579 XZZ= -75.6559 YZZ= -2352.7304 YYZ= -1903.3535 XYZ= 119.2329 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7409.1085 YYYY= -71032.2120 ZZZZ= -107174.8954 XXXY= -8316.3069 XXXZ= -5537.5726 YYYX= -9596.2490 YYYZ= -35360.8084 ZZZX= -2178.0499 ZZZY= -49793.4115 XXYY= -12223.7601 XXZZ= -12798.4432 YYZZ= -34412.5034 XXYZ= -9206.7796 YYXZ= -1360.0205 ZZXY= -874.1409 N-N= 2.817935789807D+03 E-N=-9.741543025955D+03 KE= 1.741056407586D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPF\6-31G(d,p)\C21H13F2N5O1S1 \JACOL\27-Jul-2023\0\\# apf/6-31g(d,p) nosymm opt=(vtight, maxcycles=2 00) freq int=ultrafine EmpiricalDispersion=PFD\\gaussian input\\0,1\S, 2.1962785946,5.3168720101,7.7736753801\F,-0.0417950665,7.4038026333,1. 2867596765\F,3.0384513171,10.1414437164,4.8614849149\O,2.7115057894,5. 9030710045,5.0867112677\H,1.7568194461,5.755110228,5.0705732453\N,4.76 99751757,6.209032143,1.5154038729\N,4.7806143858,8.2118836894,2.573967 2987\N,4.6880979314,7.2005069529,3.4655835371\N,1.8921481335,7.6989972 393,8.7909543741\N,-0.153217562,9.1939559055,15.9565182935\C,4.8313136 717,7.5641834041,1.4252963716\C,4.6691059095,6.018288734,2.8140030314\ C,4.43732821,7.4764440942,4.8524578129\C,2.938450177,7.2955619673,5.18 86753326\C,2.0856485017,8.0908612588,4.1393399606\C,1.3388981073,7.389 1882414,3.1893868273\C,0.672214047,8.0897495257,2.1918003388\C,0.66992 11204,9.4914337668,2.1650899275\C,1.4506889024,10.1300581107,3.0922110 334\C,2.1743682983,9.4806559558,4.0467774402\C,2.5830618797,7.82062785 34,6.5175473115\C,2.2168590151,7.0960289545,7.6425830819\C,1.748011761 9,5.4783744425,9.4062470383\C,1.6414756869,6.8179070864,9.7761495378\C ,1.265429642,7.3058286063,11.1106137311\C,1.1980052436,6.4483451793,12 .2170888324\C,0.8330714937,6.9299107927,13.4648543423\C,0.5310931377,8 .2892176051,13.6251273023\C,0.6030475801,9.1563903267,12.5260229053\C, 0.9683697266,8.665240447,11.2824092727\C,0.1538491301,8.7893343489,14. 9108747441\H,4.9234204426,8.0899543362,0.4853321874\H,4.579924138,5.07 27850594,3.3279709735\H,1.3303998689,6.3064088058,3.1542813374\H,0.009 4360092,10.0098532583,1.4719478766\H,2.5927650376,8.8969199971,6.64853 29343\H,1.5629182079,4.6039276494,10.0154199945\H,1.4466664847,5.39653 10995,12.1135141213\H,0.7841030914,6.2649343272,14.3210831567\H,0.3704 143459,10.2083669511,12.657128464\H,1.0295182246,9.3248793501,10.42328 3518\H,4.7449152538,8.5026245237,5.0446753336\H,5.0114295078,6.7905064 181,5.4816380658\\Version=ES64L-G16RevA.03\HF=-1753.5637938\RMSD=4.326 e-09\RMSF=2.717e-07\Dipole=-0.0616206,-1.9402797,0.6393424\Quadrupole= 25.5197258,-22.0013863,-3.5183394,-5.7395836,17.9370677,-32.7463485\PG =C01 [X(C21H13F2N5O1S1)]\\@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 39 minutes 22.7 seconds. Elapsed time: 0 days 0 hours 9 minutes 51.3 seconds. File lengths (MBytes): RWF= 152 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 27 07:53:16 2023. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPF/6-31G(d,p) Freq -------------------------------------------------------------------- 1/6=200,7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-43,75=-5,116=1,124=11,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/6=200,7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-98972.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1962785946,5.3168720101,7.7736753801 F,0,-0.0417950665,7.4038026333,1.2867596765 F,0,3.0384513171,10.1414437164,4.8614849149 O,0,2.7115057894,5.9030710045,5.0867112677 H,0,1.7568194461,5.755110228,5.0705732453 N,0,4.7699751757,6.209032143,1.5154038729 N,0,4.7806143858,8.2118836894,2.5739672987 N,0,4.6880979314,7.2005069529,3.4655835371 N,0,1.8921481335,7.6989972393,8.7909543741 N,0,-0.153217562,9.1939559055,15.9565182935 C,0,4.8313136717,7.5641834041,1.4252963716 C,0,4.6691059095,6.018288734,2.8140030314 C,0,4.43732821,7.4764440942,4.8524578129 C,0,2.938450177,7.2955619673,5.1886753326 C,0,2.0856485017,8.0908612588,4.1393399606 C,0,1.3388981073,7.3891882414,3.1893868273 C,0,0.672214047,8.0897495257,2.1918003388 C,0,0.6699211204,9.4914337668,2.1650899275 C,0,1.4506889024,10.1300581107,3.0922110334 C,0,2.1743682983,9.4806559558,4.0467774402 C,0,2.5830618797,7.8206278534,6.5175473115 C,0,2.2168590151,7.0960289545,7.6425830819 C,0,1.7480117619,5.4783744425,9.4062470383 C,0,1.6414756869,6.8179070864,9.7761495378 C,0,1.265429642,7.3058286063,11.1106137311 C,0,1.1980052436,6.4483451793,12.2170888324 C,0,0.8330714937,6.9299107927,13.4648543423 C,0,0.5310931377,8.2892176051,13.6251273023 C,0,0.6030475801,9.1563903267,12.5260229053 C,0,0.9683697266,8.665240447,11.2824092727 C,0,0.1538491301,8.7893343489,14.9108747441 H,0,4.9234204426,8.0899543362,0.4853321874 H,0,4.579924138,5.0727850594,3.3279709735 H,0,1.3303998689,6.3064088058,3.1542813374 H,0,0.0094360092,10.0098532583,1.4719478766 H,0,2.5927650376,8.8969199971,6.6485329343 H,0,1.5629182079,4.6039276494,10.0154199945 H,0,1.4466664847,5.3965310995,12.1135141213 H,0,0.7841030914,6.2649343272,14.3210831567 H,0,0.3704143459,10.2083669511,12.657128464 H,0,1.0295182246,9.3248793501,10.423283518 H,0,4.7449152538,8.5026245237,5.0446753336 H,0,5.0114295078,6.7905064181,5.4816380658 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7841 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.7007 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3414 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3591 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9662 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4145 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3595 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3164 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3515 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3197 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.35 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4361 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3371 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3453 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1625 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0809 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5467 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0884 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0936 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5687 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4724 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3973 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3957 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3894 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0834 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.4019 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.37 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0888 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3626 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3874 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0843 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.3937 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0817 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4698 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4015 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4021 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3864 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0858 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4016 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0852 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4019 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4302 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3861 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0853 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.7896 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.0877 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.3141 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.0982 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.748 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.3503 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.1901 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.2641 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.4549 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.1142 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.4291 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3743 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.0649 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.5607 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.8953 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.5994 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 110.0851 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.2265 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.0778 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.9627 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.7691 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.3236 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1717 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 108.7911 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 112.854 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.9603 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.3874 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 120.9731 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 119.2703 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.4309 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 121.8781 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.4837 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.8156 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.8372 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.2378 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 116.8867 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 119.2868 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.6812 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 123.6825 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 119.0003 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 121.7296 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 119.162 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.5408 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.4423 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.0134 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.5694 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.694 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.6705 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.4809 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.5944 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9105 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.8895 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 119.6805 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.4209 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.7368 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1652 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.098 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.7116 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.4234 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.8581 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7684 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.6067 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.6241 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.9468 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9163 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.1366 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.8531 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.5948 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.552 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6199 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.7221 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.658 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9063 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9596 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.2321 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.8359 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.2658 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 178.4645 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -166.1944 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -48.7739 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 71.0428 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.2619 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7859 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.8057 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.0703 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.8609 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -172.0535 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.3723 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.1605 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 1.108 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -178.7745 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 171.2924 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -8.5902 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 98.3482 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -22.2718 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -142.097 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -70.9362 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 168.4438 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 48.6186 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.6838 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.5183 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.9141 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.8718 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 69.1409 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -49.9985 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -168.5395 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -171.8087 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 69.0519 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -49.4892 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -51.6093 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -170.7487 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 70.7103 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -5.7909 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -178.7644 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 109.1629 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.8106 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -128.6508 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.3756 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 7.5167 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -171.7685 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -110.5492 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.1656 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 129.8476 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -49.4377 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -174.7012 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -0.0147 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.6069 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 173.0795 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 1.5348 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 177.8219 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -171.4469 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.8403 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.9552 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.7662 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 5.1778 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -178.6332 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.1433 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 6.0769 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 5.7061 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -170.0737 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.3934 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 173.1829 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 173.3399 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.842 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.434 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.7475 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.266 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.5525 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.7294 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6182 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -177.8853 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 1.0035 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -169.8902 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 10.0011 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 11.27 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -168.8388 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.6113 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 1.3615 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.4974 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -178.5298 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.6357 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.3352 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.4702 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.5589 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.1655 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.828 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 178.8768 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.7857 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.1995 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9806 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.4664 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.3535 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.2261 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.847 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9544 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0276 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.112 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) -179.9177 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8142 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.1561 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196279 5.316872 7.773675 2 9 0 -0.041795 7.403803 1.286760 3 9 0 3.038451 10.141444 4.861485 4 8 0 2.711506 5.903071 5.086711 5 1 0 1.756819 5.755110 5.070573 6 7 0 4.769975 6.209032 1.515404 7 7 0 4.780614 8.211884 2.573967 8 7 0 4.688098 7.200507 3.465584 9 7 0 1.892148 7.698997 8.790954 10 7 0 -0.153218 9.193956 15.956518 11 6 0 4.831314 7.564183 1.425296 12 6 0 4.669106 6.018289 2.814003 13 6 0 4.437328 7.476444 4.852458 14 6 0 2.938450 7.295562 5.188675 15 6 0 2.085649 8.090861 4.139340 16 6 0 1.338898 7.389188 3.189387 17 6 0 0.672214 8.089750 2.191800 18 6 0 0.669921 9.491434 2.165090 19 6 0 1.450689 10.130058 3.092211 20 6 0 2.174368 9.480656 4.046777 21 6 0 2.583062 7.820628 6.517547 22 6 0 2.216859 7.096029 7.642583 23 6 0 1.748012 5.478374 9.406247 24 6 0 1.641476 6.817907 9.776150 25 6 0 1.265430 7.305829 11.110614 26 6 0 1.198005 6.448345 12.217089 27 6 0 0.833071 6.929911 13.464854 28 6 0 0.531093 8.289218 13.625127 29 6 0 0.603048 9.156390 12.526023 30 6 0 0.968370 8.665240 11.282409 31 6 0 0.153849 8.789334 14.910875 32 1 0 4.923420 8.089954 0.485332 33 1 0 4.579924 5.072785 3.327971 34 1 0 1.330400 6.306409 3.154281 35 1 0 0.009436 10.009853 1.471948 36 1 0 2.592765 8.896920 6.648533 37 1 0 1.562918 4.603928 10.015420 38 1 0 1.446666 5.396531 12.113514 39 1 0 0.784103 6.264934 14.321083 40 1 0 0.370414 10.208367 12.657128 41 1 0 1.029518 9.324879 10.423284 42 1 0 4.744915 8.502625 5.044675 43 1 0 5.011430 6.790506 5.481638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.172470 0.000000 3 F 5.697947 5.455388 0.000000 4 O 2.798011 4.926712 4.256927 0.000000 5 H 2.773434 4.502271 4.574519 0.966219 0.000000 6 N 6.825381 4.963153 5.445943 4.133418 4.682348 7 N 6.488208 5.056237 3.462813 3.990703 4.627322 8 N 5.321363 5.211573 3.649518 2.866760 3.641093 9 N 2.608040 7.755012 4.766580 4.197394 4.199791 10 N 9.354722 14.779001 11.583793 11.712782 11.574874 11 C 7.231579 4.877715 4.654462 4.545200 5.100324 12 C 5.586162 5.142442 4.883812 3.001779 3.693614 13 C 4.268438 5.725559 3.009844 2.347092 3.193069 14 C 3.338901 4.911061 2.866373 1.414543 1.945043 15 C 4.573363 3.624263 2.373650 2.464881 2.535953 16 C 5.103459 2.350855 3.641333 2.773524 2.526605 17 C 6.416304 1.341429 4.115306 4.161824 3.861896 18 C 7.156323 2.374070 3.647327 5.057696 4.856263 19 C 6.755647 3.594389 2.377278 4.840982 4.811216 20 C 5.588143 4.103949 1.359054 3.764186 3.886154 21 C 2.827765 5.867261 2.887232 2.396000 2.653822 22 C 1.784099 6.752239 4.205243 2.863617 2.936824 23 C 1.700681 8.534445 6.638096 4.446018 4.344505 24 C 2.563360 8.674469 6.095192 4.896195 4.825483 25 C 3.994695 9.910931 7.087731 6.351871 6.255260 26 C 4.692622 11.041834 8.433927 7.309603 7.201773 27 C 6.070399 12.218672 9.444343 8.647323 8.526278 28 C 6.771054 12.383355 9.301560 9.129756 9.005804 29 C 6.313881 11.393350 8.102263 8.388864 8.275483 30 C 5.003054 10.125447 6.905989 7.003912 6.904884 31 C 8.195677 13.695784 10.542266 10.553971 10.421495 32 H 8.261188 5.076067 5.187719 5.554072 6.041796 33 H 5.050310 5.564214 5.515352 2.696948 3.387056 34 H 4.802888 2.564143 4.532050 2.409236 2.039102 35 H 8.155864 2.613124 4.547660 6.101914 5.840059 36 H 3.773578 6.157834 2.222840 3.378834 3.613825 37 H 2.436156 9.306122 7.707420 5.224863 5.080780 38 H 4.404823 11.111403 8.811351 7.157678 7.058880 39 H 6.764733 13.110024 10.468687 9.440310 9.315473 40 H 7.149029 11.718395 8.239840 9.018176 8.905584 41 H 4.944277 9.397570 5.969606 6.558724 6.474853 42 H 4.908361 6.184006 2.373037 3.300636 4.059338 43 H 3.917921 6.596076 3.937768 2.496629 3.439986 6 7 8 9 10 6 N 0.000000 7 N 2.265410 0.000000 8 N 2.189275 1.351452 0.000000 9 N 7.964642 6.874389 6.035346 0.000000 10 N 15.546491 14.296847 13.543841 7.600245 0.000000 11 C 1.359528 1.319671 2.077389 7.931569 15.448564 12 C 1.316403 2.209504 1.350021 6.801487 14.354977 13 C 3.585096 2.418726 1.436122 4.694595 12.137673 14 C 4.245934 3.327148 2.457509 3.772787 11.362603 15 C 4.199039 3.118955 2.831858 4.672100 12.077874 16 C 3.995908 3.591793 3.365862 5.637342 12.980109 17 C 4.559195 4.127944 4.305880 6.722333 13.833585 18 C 5.292135 4.324607 4.804724 6.971997 13.819173 19 C 5.373865 3.877676 4.382065 6.211330 12.997662 20 C 4.883498 3.251380 3.443211 5.075546 12.138442 21 C 5.692211 4.531461 3.759017 2.379188 9.923076 22 C 6.696827 5.788682 4.854407 1.337073 8.896071 23 C 8.481246 7.959196 6.848455 2.308793 7.766999 24 C 8.854273 7.979273 7.017944 1.345275 6.860284 25 C 10.273892 9.276411 8.376887 2.434785 5.390768 26 C 11.284605 10.437191 9.451737 3.712730 4.831927 27 C 12.601914 11.654955 10.720068 4.853708 3.508141 28 C 12.997719 11.840293 11.030970 5.056685 2.592724 29 C 12.136059 10.834554 10.129397 4.211474 3.513068 30 C 10.764737 9.517127 8.779783 2.827426 4.835783 31 C 14.401570 13.188620 12.412835 6.454761 1.162488 32 H 2.149991 2.097059 3.119037 8.850131 16.320192 33 H 2.147691 3.234616 2.134910 6.630635 14.102017 34 H 3.811309 3.983915 3.488618 5.833262 13.207434 35 H 6.091869 5.216444 5.810068 7.902690 14.508443 36 H 6.189830 4.675259 4.171259 2.552617 9.709132 37 H 9.225608 8.873902 7.707745 3.344722 7.701307 38 H 11.136628 10.490204 9.409990 4.066842 5.634602 39 H 13.411776 12.560153 11.574037 5.819504 3.483157 40 H 12.628889 11.185077 10.591228 4.853855 3.491303 41 H 10.151347 8.770476 8.142957 2.460106 5.659743 42 H 4.209151 2.488012 2.047503 4.776893 11.980733 43 H 4.015897 3.244709 2.082575 4.637547 11.923643 11 12 13 14 15 11 C 0.000000 12 C 2.084372 0.000000 13 C 3.450849 2.516989 0.000000 14 C 4.221150 3.204008 1.546737 0.000000 15 C 3.896421 3.567398 2.533070 1.568718 0.000000 16 C 3.916581 3.620851 3.517625 2.562126 1.397280 17 C 4.261673 4.544583 4.650949 3.840289 2.406389 18 C 4.645296 5.336413 5.047325 4.371515 2.804202 19 C 4.559708 5.228982 4.365793 3.826613 2.378650 20 C 4.195758 4.442008 3.128414 2.581160 1.395696 21 C 5.572380 4.616952 2.515808 1.472378 2.444651 22 C 6.760858 5.521795 3.586084 2.565574 3.644121 23 C 8.806414 7.230628 5.653468 4.744178 5.888921 24 C 8.970437 7.633965 5.700281 4.791160 5.795802 25 C 10.324129 9.059609 7.018160 6.153735 7.063122 26 C 11.441539 10.032523 8.110980 7.290097 8.290705 27 C 12.701937 11.357238 9.352152 8.547600 9.480610 28 C 12.955827 11.796638 9.637375 8.829294 9.614372 29 C 11.984969 10.986530 8.741140 7.921708 8.583118 30 C 10.644122 9.613309 7.402107 6.549109 7.252700 31 C 14.326217 13.206080 11.011068 10.222843 10.965659 32 H 1.080949 3.127168 4.436718 5.166488 4.626524 33 H 3.144906 1.079858 2.849907 3.331275 3.998564 34 H 4.102168 3.368347 3.729047 2.775429 2.173709 35 H 5.406846 6.280623 6.119823 5.455324 3.886923 36 H 5.836907 5.225067 2.940417 2.194318 2.683831 37 H 9.655866 7.969268 6.570370 5.695125 6.852756 38 H 11.418956 9.861623 8.123610 7.333835 8.441278 39 H 13.578265 12.147715 10.220992 9.439506 10.425734 40 H 12.371151 11.529207 9.214992 8.417662 8.943074 41 H 9.925597 9.059872 6.787045 5.929863 6.490467 42 H 3.740059 3.339696 1.088395 2.177396 2.839169 43 H 4.133392 2.798175 1.093604 2.153637 3.471726 16 17 18 19 20 16 C 0.000000 17 C 1.389400 0.000000 18 C 2.432314 1.401941 0.000000 19 C 2.744869 2.362122 1.370034 0.000000 20 C 2.409848 2.762613 2.409196 1.362583 0.000000 21 C 3.579209 4.736650 5.039403 4.283534 3.004568 22 C 4.548375 5.751908 6.175266 5.522521 4.314866 23 C 6.516743 7.747571 8.348729 7.848160 6.702533 24 C 6.618411 7.751091 8.125263 7.462022 6.340340 25 C 7.922006 8.972829 9.227887 8.503257 7.446733 26 C 9.077689 10.172368 10.515795 9.842878 8.769389 27 C 10.298157 11.333704 11.587609 10.872632 9.849140 28 C 10.505583 11.435938 11.523760 10.732040 9.791050 29 C 9.530858 10.389353 10.366564 9.521729 8.629705 30 C 8.201379 9.113620 9.159540 8.334127 7.380630 31 C 11.864149 12.748842 12.775535 11.964955 11.071993 32 H 4.544424 4.580916 4.783094 4.797677 4.709058 33 H 3.986123 5.065882 6.013724 5.951782 5.072742 34 H 1.083382 2.130700 3.399870 3.826044 3.403627 35 H 3.403667 2.155055 1.088782 2.171845 3.405397 36 H 3.976321 4.919604 4.914472 3.933496 2.699062 37 H 7.375811 8.611233 9.290470 8.858981 7.731820 38 H 9.144525 10.309879 10.786228 10.187748 9.070935 39 H 11.202072 12.266294 12.577421 11.894162 10.855186 40 H 9.925919 10.681887 10.520769 9.626046 8.827341 41 H 7.494790 8.331298 8.267697 7.387173 6.480338 42 H 4.035194 4.989615 5.086780 4.160839 2.925758 43 H 4.370392 5.598201 6.094522 5.435149 4.164690 21 22 23 24 25 21 C 0.000000 22 C 1.387391 0.000000 23 C 3.811567 2.438675 0.000000 24 C 3.537022 2.227223 1.393745 0.000000 25 C 4.805979 3.602287 2.545062 1.469787 0.000000 26 C 6.023812 4.731137 3.023935 2.508272 1.401467 27 C 7.219482 5.986761 4.406401 3.777910 2.422952 28 C 7.412681 6.329008 5.213509 4.267591 2.798050 29 C 6.465794 5.540529 4.956990 3.756147 2.422130 30 C 5.101422 4.155657 3.779410 2.476798 1.402055 31 C 8.791326 7.742826 6.618515 5.697803 4.228284 32 H 6.475912 7.716191 9.822744 9.935218 11.264651 33 H 4.659560 5.319161 6.717862 7.297872 8.748822 34 H 3.895328 4.642646 6.320373 6.648875 8.019120 35 H 6.072424 7.172156 9.301078 9.044990 10.089259 36 H 1.084277 2.091088 4.472700 3.874175 4.919711 37 H 4.860346 3.502651 1.081669 2.228256 2.930566 38 H 6.203425 4.844658 2.725216 2.742541 2.164272 39 H 8.157917 6.880834 5.069853 4.658035 3.409142 40 H 6.949213 6.183985 5.902443 4.627186 3.408444 41 H 4.464420 3.756308 4.043043 2.660486 2.145843 42 H 2.703346 3.888278 6.095148 5.903936 7.094699 43 H 2.833942 3.545794 5.270118 5.458953 6.781109 26 27 28 29 30 26 C 0.000000 27 C 1.386362 0.000000 28 C 2.411671 1.401640 0.000000 29 C 2.789789 2.427247 1.401855 0.000000 30 C 2.416813 2.791548 2.412661 1.386096 0.000000 31 C 3.718464 2.451484 1.430236 2.454389 3.720834 32 H 12.418040 13.658135 13.855918 12.836711 11.513047 33 H 9.609680 10.965593 11.522582 10.821069 9.445748 34 H 9.064886 10.341374 10.686863 9.822473 8.471223 35 H 11.382227 12.409441 12.285458 11.102853 9.948502 36 H 6.240969 7.309438 7.300182 6.210571 4.915806 37 H 2.895235 4.223917 5.260800 5.286719 4.295697 38 H 1.085759 2.133980 3.389821 3.875358 3.406459 39 H 2.152149 1.085228 2.155479 3.408158 3.876721 40 H 3.875088 3.408042 2.155452 1.085339 2.151428 41 H 3.394197 3.876289 3.401886 2.152157 1.084878 42 H 8.261002 9.416760 9.561694 8.576307 7.293700 43 H 7.747617 9.011651 9.414668 8.640289 7.315047 31 32 33 34 35 31 C 0.000000 32 H 15.209675 0.000000 33 H 12.944749 4.159555 0.000000 34 H 12.073387 4.818103 3.480144 0.000000 35 H 13.495009 5.367184 6.979171 4.276762 0.000000 36 H 8.615462 6.638388 5.440491 4.529250 5.891455 37 H 6.593071 10.689618 7.351471 7.073028 10.228795 38 H 4.583418 12.432094 9.333160 9.006067 11.687228 39 H 2.667896 14.556533 11.690936 11.180234 13.406148 40 H 2.672064 13.167010 11.451085 10.317507 11.192765 41 H 4.603486 10.744784 9.001619 7.876553 9.035273 42 H 10.885862 4.581459 3.839023 4.478378 6.120530 43 H 10.793605 5.163273 2.788377 4.381885 7.173684 36 37 38 39 40 36 H 0.000000 37 H 5.552143 0.000000 38 H 6.590317 2.245826 0.000000 39 H 8.310634 4.680196 2.463022 0.000000 40 H 6.539263 6.309551 4.960605 4.300063 0.000000 41 H 4.107996 4.768464 4.296837 4.961485 2.490990 42 H 2.712854 7.073418 8.396115 10.331846 8.944007 43 H 3.412999 6.101519 7.657185 9.812355 9.203720 41 42 43 41 H 0.000000 42 H 6.588604 0.000000 43 H 6.833632 1.786985 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3431989 0.0578444 0.0549984 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2817.9809143377 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2817.9357898073 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-98972.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAPF) = -1753.56379381 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.11583383D+02 **** Warning!!: The smallest alpha delta epsilon is 0.36299295D-01 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 2.14D+03 2.29D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 5.40D+02 4.85D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 6.63D+00 3.15D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 4.09D-02 2.29D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 1.26D-04 1.34D-03. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 2.03D-07 3.86D-05. 58 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 2.73D-10 1.25D-06. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 3.55D-13 3.61D-08. 2 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 4.81D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 835 with 132 vectors. Isotropic polarizability for W= 0.000000 395.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04409 -24.76381 -24.76298 -19.24837 -14.46416 Alpha occ. eigenvalues -- -14.40808 -14.39230 -14.37901 -14.35973 -10.33281 Alpha occ. eigenvalues -- -10.32038 -10.31154 -10.30652 -10.29733 -10.29260 Alpha occ. eigenvalues -- -10.28171 -10.27895 -10.27638 -10.27506 -10.26706 Alpha occ. eigenvalues -- -10.26327 -10.26073 -10.25833 -10.25600 -10.25597 Alpha occ. eigenvalues -- -10.25302 -10.24837 -10.23885 -10.23470 -10.22630 Alpha occ. eigenvalues -- -8.05947 -6.00588 -6.00224 -5.99968 -1.25093 Alpha occ. eigenvalues -- -1.24643 -1.11255 -1.10137 -1.02543 -0.93550 Alpha occ. eigenvalues -- -0.93203 -0.91278 -0.90050 -0.87116 -0.85920 Alpha occ. eigenvalues -- -0.85767 -0.83145 -0.80158 -0.79832 -0.77510 Alpha occ. eigenvalues -- -0.76797 -0.74148 -0.69381 -0.68372 -0.65838 Alpha occ. eigenvalues -- -0.65240 -0.63870 -0.63325 -0.62307 -0.61001 Alpha occ. eigenvalues -- -0.59881 -0.59063 -0.57352 -0.56411 -0.55583 Alpha occ. eigenvalues -- -0.54533 -0.53807 -0.52499 -0.51988 -0.51253 Alpha occ. eigenvalues -- -0.49956 -0.48702 -0.48320 -0.47964 -0.47598 Alpha occ. eigenvalues -- -0.47045 -0.46506 -0.46023 -0.45420 -0.45113 Alpha occ. eigenvalues -- -0.44640 -0.44123 -0.43673 -0.43133 -0.42797 Alpha occ. eigenvalues -- -0.42041 -0.40751 -0.40301 -0.39248 -0.39061 Alpha occ. eigenvalues -- -0.38170 -0.37604 -0.37471 -0.36794 -0.34811 Alpha occ. eigenvalues -- -0.34406 -0.33846 -0.33607 -0.32842 -0.32145 Alpha occ. eigenvalues -- -0.30019 -0.29784 -0.28454 -0.28011 -0.27415 Alpha occ. eigenvalues -- -0.27030 -0.25129 -0.20021 Alpha virt. eigenvalues -- -0.16391 -0.08175 -0.03666 -0.02602 -0.00867 Alpha virt. eigenvalues -- -0.00506 0.00217 0.00865 0.02985 0.03133 Alpha virt. eigenvalues -- 0.04923 0.05948 0.06864 0.09137 0.09550 Alpha virt. eigenvalues -- 0.09748 0.10412 0.11544 0.13106 0.13490 Alpha virt. eigenvalues -- 0.13641 0.14189 0.14903 0.15640 0.15928 Alpha virt. eigenvalues -- 0.16626 0.16750 0.17080 0.17684 0.18296 Alpha virt. eigenvalues -- 0.18985 0.19478 0.19867 0.21064 0.21709 Alpha virt. eigenvalues -- 0.22765 0.22953 0.24537 0.25126 0.26184 Alpha virt. eigenvalues -- 0.26648 0.27673 0.28667 0.29091 0.30874 Alpha virt. eigenvalues -- 0.31321 0.32314 0.33297 0.33998 0.34433 Alpha virt. eigenvalues -- 0.35339 0.36026 0.37820 0.39577 0.40015 Alpha virt. eigenvalues -- 0.40593 0.43340 0.43655 0.44321 0.46087 Alpha virt. eigenvalues -- 0.47036 0.47996 0.48887 0.48900 0.49411 Alpha virt. eigenvalues -- 0.49982 0.50681 0.51775 0.52300 0.52644 Alpha virt. eigenvalues -- 0.53082 0.53231 0.53791 0.54269 0.55186 Alpha virt. eigenvalues -- 0.55621 0.55929 0.56523 0.56665 0.56903 Alpha virt. eigenvalues -- 0.57880 0.58486 0.58868 0.59417 0.59753 Alpha virt. eigenvalues -- 0.60599 0.61131 0.61711 0.62106 0.62603 Alpha virt. eigenvalues -- 0.63386 0.63900 0.64613 0.65807 0.66077 Alpha virt. eigenvalues -- 0.66411 0.66533 0.67091 0.67256 0.68103 Alpha virt. eigenvalues -- 0.70030 0.70326 0.70791 0.71441 0.72065 Alpha virt. eigenvalues -- 0.72253 0.72444 0.73248 0.74136 0.75326 Alpha virt. eigenvalues -- 0.76010 0.76751 0.76903 0.77121 0.77955 Alpha virt. eigenvalues -- 0.78210 0.78298 0.79278 0.79632 0.80783 Alpha virt. eigenvalues -- 0.81373 0.82083 0.82373 0.83221 0.83843 Alpha virt. eigenvalues -- 0.84342 0.84736 0.84920 0.85641 0.86234 Alpha virt. eigenvalues -- 0.86540 0.87328 0.87912 0.87993 0.88299 Alpha virt. eigenvalues -- 0.89284 0.89530 0.90104 0.90651 0.92228 Alpha virt. eigenvalues -- 0.92317 0.93032 0.93979 0.94630 0.95454 Alpha virt. eigenvalues -- 0.96945 0.98148 0.98253 0.99817 1.00648 Alpha virt. eigenvalues -- 1.01390 1.02315 1.03700 1.04426 1.05735 Alpha virt. eigenvalues -- 1.06572 1.09468 1.09914 1.10408 1.12157 Alpha virt. eigenvalues -- 1.12565 1.14779 1.15484 1.16201 1.17562 Alpha virt. eigenvalues -- 1.18655 1.20586 1.21053 1.21598 1.22121 Alpha virt. eigenvalues -- 1.22295 1.23723 1.24155 1.24656 1.26221 Alpha virt. eigenvalues -- 1.26566 1.28305 1.29328 1.30064 1.31176 Alpha virt. eigenvalues -- 1.31655 1.32939 1.34370 1.34976 1.35428 Alpha virt. eigenvalues -- 1.35524 1.36255 1.36619 1.37308 1.37927 Alpha virt. eigenvalues -- 1.38364 1.39791 1.40471 1.41812 1.42691 Alpha virt. eigenvalues -- 1.43066 1.43848 1.45258 1.46508 1.46725 Alpha virt. eigenvalues -- 1.47065 1.48310 1.49283 1.49760 1.50481 Alpha virt. eigenvalues -- 1.51895 1.52152 1.52610 1.54229 1.56295 Alpha virt. eigenvalues -- 1.57529 1.58968 1.61200 1.61826 1.63177 Alpha virt. eigenvalues -- 1.66066 1.66417 1.68030 1.69635 1.71118 Alpha virt. eigenvalues -- 1.71821 1.74187 1.75121 1.75904 1.76299 Alpha virt. eigenvalues -- 1.76484 1.77862 1.78693 1.79214 1.80128 Alpha virt. eigenvalues -- 1.81221 1.81629 1.82706 1.83357 1.84239 Alpha virt. eigenvalues -- 1.84721 1.86396 1.87414 1.87713 1.88236 Alpha virt. eigenvalues -- 1.88598 1.90158 1.90646 1.91305 1.91527 Alpha virt. eigenvalues -- 1.92340 1.92729 1.93949 1.95073 1.95567 Alpha virt. eigenvalues -- 1.95739 1.96224 1.97025 1.97889 1.99135 Alpha virt. eigenvalues -- 1.99701 2.00715 2.01659 2.01867 2.02776 Alpha virt. eigenvalues -- 2.03860 2.04786 2.05440 2.05466 2.06390 Alpha virt. eigenvalues -- 2.07774 2.08510 2.09477 2.09994 2.10542 Alpha virt. eigenvalues -- 2.12414 2.13327 2.14922 2.16239 2.16664 Alpha virt. eigenvalues -- 2.18922 2.19587 2.21029 2.22244 2.23602 Alpha virt. eigenvalues -- 2.23816 2.25000 2.25792 2.26874 2.27281 Alpha virt. eigenvalues -- 2.28009 2.29804 2.30287 2.31079 2.31565 Alpha virt. eigenvalues -- 2.32019 2.32248 2.34435 2.35681 2.36123 Alpha virt. eigenvalues -- 2.37477 2.37863 2.37893 2.39103 2.39391 Alpha virt. eigenvalues -- 2.40354 2.41872 2.43028 2.43742 2.44524 Alpha virt. eigenvalues -- 2.46301 2.46988 2.47316 2.48468 2.49319 Alpha virt. eigenvalues -- 2.49827 2.50718 2.51766 2.52423 2.52670 Alpha virt. eigenvalues -- 2.54435 2.54872 2.56195 2.57245 2.59121 Alpha virt. eigenvalues -- 2.59910 2.60358 2.61241 2.62866 2.63199 Alpha virt. eigenvalues -- 2.63315 2.63757 2.64157 2.64721 2.66060 Alpha virt. eigenvalues -- 2.67182 2.67392 2.69515 2.69842 2.70312 Alpha virt. eigenvalues -- 2.71400 2.73944 2.76358 2.76746 2.78518 Alpha virt. eigenvalues -- 2.80035 2.82465 2.82497 2.83021 2.83100 Alpha virt. eigenvalues -- 2.84409 2.87052 2.88608 2.90192 2.93057 Alpha virt. eigenvalues -- 2.94980 2.95505 2.96872 2.98746 3.03897 Alpha virt. eigenvalues -- 3.03934 3.06178 3.07591 3.08726 3.12520 Alpha virt. eigenvalues -- 3.14542 3.16124 3.18232 3.18636 3.21054 Alpha virt. eigenvalues -- 3.23922 3.26275 3.29780 3.32480 3.34886 Alpha virt. eigenvalues -- 3.38150 3.40218 3.41547 3.42617 3.44212 Alpha virt. eigenvalues -- 3.49405 3.50563 3.50956 3.57579 3.66894 Alpha virt. eigenvalues -- 3.82802 3.82844 3.94281 4.04055 4.05609 Alpha virt. eigenvalues -- 4.06058 4.10644 4.11642 4.12743 4.14603 Alpha virt. eigenvalues -- 4.15370 4.17536 4.18832 4.22402 4.26136 Alpha virt. eigenvalues -- 4.29010 4.33607 4.34386 4.40335 4.41689 Alpha virt. eigenvalues -- 4.42194 4.43191 4.47357 4.52954 4.62558 Alpha virt. eigenvalues -- 4.65661 4.70811 4.78917 4.90257 5.25299 Alpha virt. eigenvalues -- 5.57770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.327817 -0.000000 -0.000003 0.022195 -0.000312 0.000000 2 F -0.000000 9.081830 0.000000 0.000000 0.000001 0.000000 3 F -0.000003 0.000000 9.115146 0.000009 0.000001 -0.000000 4 O 0.022195 0.000000 0.000009 8.207585 0.283938 -0.000073 5 H -0.000312 0.000001 0.000001 0.283938 0.402907 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000073 0.000006 6.729222 7 N -0.000000 0.000000 -0.000052 0.000168 0.000003 -0.061822 8 N -0.000030 0.000000 -0.000491 -0.002357 -0.000224 -0.077509 9 N -0.072329 -0.000000 -0.000006 0.000241 -0.000002 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000005 0.000019 -0.000002 0.000004 0.443646 12 C 0.000007 -0.000000 -0.000013 0.002419 -0.000366 0.509411 13 C -0.000069 0.000000 -0.001817 -0.067984 0.009129 0.005738 14 C -0.002458 -0.000020 -0.002121 0.192347 -0.026761 -0.000081 15 C 0.000876 0.004199 -0.061971 -0.035810 -0.004524 -0.000193 16 C -0.000022 -0.039953 0.002179 -0.004604 0.003684 -0.000513 17 C -0.000008 0.280395 0.000031 0.000982 -0.000065 -0.000091 18 C 0.000000 -0.041687 0.002052 -0.000009 -0.000032 0.000000 19 C -0.000002 0.004014 -0.038603 -0.000088 0.000018 0.000005 20 C -0.000068 0.000075 0.255542 0.002536 0.000461 0.000036 21 C -0.078116 0.000000 -0.002204 -0.054921 -0.004026 -0.000002 22 C 0.259200 0.000000 0.000793 -0.008119 0.001529 0.000000 23 C 0.289760 0.000000 0.000000 0.000591 -0.000183 0.000000 24 C -0.076589 0.000000 -0.000000 0.000027 -0.000002 -0.000000 25 C 0.001836 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000161 -0.000000 0.000000 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0.002676 0.002732 -0.036376 0.000000 26 C 0.002470 0.369489 -0.030711 0.000531 0.004457 0.000000 27 C 0.000061 -0.032812 0.377587 0.004081 0.000481 -0.000000 28 C 0.000001 0.003437 -0.036769 -0.038193 0.003297 0.000000 29 C 0.000001 0.000530 0.004029 0.378695 -0.033826 0.000000 30 C -0.000193 0.004722 0.000553 -0.029947 0.375948 -0.000000 31 C 0.000000 -0.000213 -0.005335 -0.005573 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000023 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000107 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000076 0.000568 37 H 0.482785 0.002590 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002590 0.566792 -0.004419 0.000016 -0.000139 0.000000 39 H -0.000002 -0.004419 0.531536 -0.000139 0.000014 0.000000 40 H 0.000000 0.000016 -0.000139 0.528270 -0.003941 0.000000 41 H -0.000009 -0.000139 0.000014 -0.003941 0.514635 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.489243 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018273 43 1 S 0.000956 2 F -0.000000 3 F 0.000134 4 O -0.001715 5 H -0.000323 6 N 0.000080 7 N 0.002824 8 N -0.036855 9 N -0.000020 10 N 0.000000 11 C -0.000263 12 C -0.000445 13 C 0.382060 14 C -0.042079 15 C 0.006251 16 C 0.000047 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000010 21 C -0.001492 22 C 0.001044 23 C -0.000001 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.001099 34 H -0.000012 35 H -0.000000 36 H 0.000065 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018273 43 H 0.534278 Mulliken charges: 1 1 S 0.351661 2 F -0.288101 3 F -0.297758 4 O -0.556222 5 H 0.334960 6 N -0.473491 7 N -0.261684 8 N -0.300427 9 N -0.492907 10 N -0.477485 11 C 0.198040 12 C 0.276310 13 C -0.071777 14 C 0.149118 15 C -0.020353 16 C -0.218298 17 C 0.362138 18 C -0.209141 19 C -0.089231 20 C 0.341457 21 C -0.107623 22 C 0.047719 23 C -0.378404 24 C 0.289971 25 C 0.055682 26 C -0.146797 27 C -0.112064 28 C 0.060380 29 C -0.107333 30 C -0.128966 31 C 0.264372 32 H 0.150305 33 H 0.165095 34 H 0.146225 35 H 0.157849 36 H 0.203539 37 H 0.187796 38 H 0.133082 39 H 0.160570 40 H 0.163105 41 H 0.171109 42 H 0.194951 43 H 0.172627 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.351661 2 F -0.288101 3 F -0.297758 4 O -0.221261 6 N -0.473491 7 N -0.261684 8 N -0.300427 9 N -0.492907 10 N -0.477485 11 C 0.348345 12 C 0.441406 13 C 0.295801 14 C 0.149118 15 C -0.020353 16 C -0.072073 17 C 0.362138 18 C -0.051292 19 C -0.089231 20 C 0.341457 21 C 0.095916 22 C 0.047719 23 C -0.190608 24 C 0.289971 25 C 0.055682 26 C -0.013715 27 C 0.048506 28 C 0.060380 29 C 0.055772 30 C 0.042143 31 C 0.264372 APT charges: 1 1 S 0.150903 2 F -0.616129 3 F -0.262403 4 O -0.376981 5 H 0.156939 6 N -0.456059 7 N -0.243057 8 N -0.339382 9 N -0.197668 10 N -0.400993 11 C 0.238582 12 C 0.315276 13 C 0.402365 14 C 0.123220 15 C 0.188755 16 C -0.211901 17 C 0.639182 18 C 0.293909 19 C -0.422092 20 C 0.121603 21 C 0.180355 22 C 0.128287 23 C -0.448493 24 C 0.134235 25 C 0.162935 26 C -0.138100 27 C 0.028099 28 C -0.024605 29 C 0.012423 30 C -0.163281 31 C 0.266476 32 H 0.067608 33 H 0.094223 34 H 0.089992 35 H 0.022375 36 H 0.054814 37 H 0.120951 38 H 0.068249 39 H 0.051045 40 H 0.053081 41 H 0.096196 42 H 0.048241 43 H -0.009176 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.150903 2 F -0.616129 3 F -0.262403 4 O -0.220042 6 N -0.456059 7 N -0.243057 8 N -0.339382 9 N -0.197668 10 N -0.400993 11 C 0.306190 12 C 0.409499 13 C 0.441430 14 C 0.123220 15 C 0.188755 16 C -0.121909 17 C 0.639182 18 C 0.316284 19 C -0.422092 20 C 0.121603 21 C 0.235169 22 C 0.128287 23 C -0.327542 24 C 0.134235 25 C 0.162935 26 C -0.069851 27 C 0.079145 28 C -0.024605 29 C 0.065504 30 C -0.067085 31 C 0.266476 Electronic spatial extent (au): = 101894.3998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1566 Y= -4.9317 Z= 1.6250 Tot= 5.1948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8929 YY= -245.8095 ZZ= -220.9508 XY= -7.7200 XZ= 24.1257 YZ= -44.0454 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.3248 YY= -29.5918 ZZ= -4.7331 XY= -7.7200 XZ= 24.1257 YZ= -44.0454 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1138.8402 YYY= -4785.3884 ZZZ= -5277.4661 XYY= -487.3900 XXY= -1387.7056 XXZ= -1188.4586 XZZ= -75.6577 YZZ= -2352.7356 YYZ= -1903.3551 XYZ= 119.2314 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7409.1090 YYYY= -71032.0757 ZZZZ= -107174.9577 XXXY= -8316.3086 XXXZ= -5537.5750 YYYX= -9596.2426 YYYZ= -35360.8058 ZZZX= -2178.0632 ZZZY= -49793.4601 XXYY= -12223.7631 XXZZ= -12798.4484 YYZZ= -34412.5374 XXYZ= -9206.7846 YYXZ= -1360.0291 ZZXY= -874.1527 N-N= 2.817935789807D+03 E-N=-9.741543048160D+03 KE= 1.741056407503D+03 Exact polarizability: 165.461 -31.945 302.652 -27.191-103.494 718.296 Approx polarizability: 304.589-231.7371385.448 272.015********2535.758 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.4955 -0.6082 -0.0019 -0.0014 -0.0011 0.7121 Low frequencies --- 13.4517 18.0433 28.1536 Diagonal vibrational polarizability: 124.1029082 77.2583191 101.7251369 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 13.4092 18.0398 28.1522 Red. masses -- 8.9882 4.3325 7.5076 Frc consts -- 0.0010 0.0008 0.0035 IR Inten -- 0.3705 0.1430 1.1694 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 -0.02 0.00 0.04 0.01 0.01 0.18 0.04 0.04 2 9 -0.19 0.02 0.24 -0.03 0.07 0.01 0.07 0.04 -0.09 3 9 0.15 -0.03 -0.01 0.06 -0.00 -0.01 -0.05 0.05 0.01 4 8 0.12 -0.03 0.00 -0.04 0.01 -0.00 -0.07 0.05 0.01 5 1 0.12 -0.03 0.03 -0.04 0.02 0.02 -0.08 0.06 0.05 6 7 -0.09 0.03 -0.12 -0.05 -0.06 -0.00 -0.12 -0.15 0.04 7 7 -0.02 0.01 -0.08 -0.00 -0.06 -0.02 -0.08 -0.10 -0.06 8 7 0.03 -0.00 -0.10 -0.02 -0.05 -0.01 -0.07 -0.05 -0.01 9 7 0.12 -0.01 -0.00 0.02 0.02 0.00 0.04 0.03 0.03 10 7 -0.21 0.05 -0.11 -0.10 -0.04 -0.01 -0.21 -0.09 -0.01 11 6 -0.09 0.03 -0.10 -0.02 -0.06 -0.01 -0.11 -0.16 -0.03 12 6 -0.01 0.01 -0.12 -0.05 -0.05 -0.00 -0.09 -0.08 0.05 13 6 0.11 -0.03 -0.08 -0.01 -0.03 -0.01 -0.05 0.02 -0.02 14 6 0.13 -0.03 0.00 -0.01 0.00 -0.00 -0.05 0.05 -0.00 15 6 0.06 -0.02 0.06 0.00 0.02 -0.00 -0.03 0.05 -0.01 16 6 -0.03 -0.00 0.13 -0.02 0.04 0.00 -0.00 0.05 -0.04 17 6 -0.11 0.01 0.18 -0.00 0.05 0.01 0.04 0.05 -0.07 18 6 -0.09 0.01 0.20 0.03 0.05 0.00 0.05 0.04 -0.08 19 6 -0.00 -0.00 0.13 0.05 0.03 -0.00 0.02 0.05 -0.05 20 6 0.07 -0.02 0.06 0.04 0.02 -0.00 -0.02 0.05 -0.02 21 6 0.17 -0.03 0.02 0.00 0.01 -0.00 -0.03 0.06 0.00 22 6 0.13 -0.02 0.01 0.02 0.01 0.00 0.05 0.04 0.02 23 6 0.01 -0.01 -0.01 0.06 0.02 0.02 0.22 0.02 0.05 24 6 0.05 -0.01 -0.01 0.04 0.02 0.01 0.12 0.02 0.04 25 6 0.00 0.00 -0.03 0.03 0.01 0.01 0.08 0.00 0.04 26 6 -0.10 0.00 -0.04 0.24 0.05 0.05 -0.08 -0.03 -0.00 27 6 -0.15 0.01 -0.05 0.21 0.03 0.04 -0.14 -0.05 -0.01 28 6 -0.10 0.03 -0.07 -0.03 -0.01 -0.00 -0.05 -0.04 0.02 29 6 0.00 0.03 -0.06 -0.23 -0.05 -0.04 0.12 0.00 0.06 30 6 0.05 0.02 -0.04 -0.20 -0.03 -0.04 0.18 0.02 0.07 31 6 -0.16 0.04 -0.09 -0.07 -0.03 -0.01 -0.13 -0.06 0.00 32 1 -0.15 0.05 -0.09 -0.01 -0.07 -0.02 -0.13 -0.20 -0.06 33 1 0.02 -0.00 -0.13 -0.07 -0.05 0.00 -0.08 -0.06 0.10 34 1 -0.05 -0.00 0.12 -0.05 0.04 0.01 -0.01 0.05 -0.03 35 1 -0.16 0.02 0.27 0.04 0.07 0.01 0.10 0.04 -0.12 36 1 0.22 -0.03 0.02 0.00 0.01 -0.01 -0.08 0.06 -0.01 37 1 -0.04 -0.01 -0.02 0.06 0.02 0.03 0.31 0.01 0.06 38 1 -0.14 -0.01 -0.02 0.44 0.09 0.08 -0.17 -0.05 -0.02 39 1 -0.23 0.01 -0.06 0.37 0.06 0.07 -0.28 -0.09 -0.04 40 1 0.04 0.04 -0.07 -0.42 -0.08 -0.08 0.19 0.02 0.08 41 1 0.13 0.02 -0.03 -0.36 -0.06 -0.07 0.30 0.05 0.10 42 1 0.12 -0.03 -0.07 0.02 -0.04 -0.02 -0.04 0.02 -0.07 43 1 0.14 -0.04 -0.12 -0.02 -0.04 -0.01 -0.05 0.04 0.01 4 5 6 A A A Frequencies -- 31.4131 40.4729 46.9618 Red. masses -- 8.3092 7.0398 9.4970 Frc consts -- 0.0048 0.0068 0.0123 IR Inten -- 0.5689 0.6822 0.6641 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.06 -0.06 0.14 -0.06 0.04 0.05 -0.10 -0.01 2 9 -0.20 0.03 0.12 -0.16 0.10 0.01 0.14 0.13 -0.10 3 9 -0.01 0.07 -0.07 0.03 -0.07 -0.02 -0.17 0.04 0.23 4 8 0.02 0.07 -0.02 -0.13 -0.05 -0.05 0.03 -0.01 -0.05 5 1 0.03 0.05 -0.04 -0.14 -0.04 0.02 0.04 -0.02 -0.06 6 7 0.29 -0.23 0.14 0.13 0.11 -0.00 0.08 -0.10 0.05 7 7 0.05 -0.11 -0.07 0.16 0.04 0.13 -0.13 -0.04 -0.07 8 7 0.06 -0.03 0.03 -0.02 -0.02 0.05 0.00 0.00 -0.01 9 7 -0.02 0.05 -0.03 -0.08 -0.06 -0.02 -0.00 -0.11 -0.01 10 7 0.04 -0.11 0.03 -0.03 0.13 -0.07 0.07 0.25 -0.13 11 6 0.19 -0.23 0.01 0.24 0.11 0.09 -0.07 -0.10 -0.03 12 6 0.21 -0.10 0.16 -0.03 0.03 -0.03 0.13 -0.04 0.06 13 6 0.00 0.09 -0.00 -0.09 -0.08 0.05 -0.00 0.04 -0.02 14 6 0.00 0.07 -0.03 -0.11 -0.05 -0.03 0.01 -0.01 -0.00 15 6 -0.02 0.05 -0.02 -0.06 -0.02 -0.04 -0.02 0.03 0.04 16 6 -0.06 0.04 0.02 -0.11 0.02 -0.03 0.07 0.05 -0.04 17 6 -0.14 0.04 0.06 -0.10 0.06 -0.01 0.04 0.10 0.00 18 6 -0.16 0.04 0.06 -0.02 0.06 -0.01 -0.08 0.10 0.14 19 6 -0.10 0.05 0.01 0.03 0.01 -0.02 -0.16 0.08 0.22 20 6 -0.04 0.05 -0.03 0.00 -0.02 -0.03 -0.12 0.04 0.17 21 6 -0.02 0.07 -0.03 -0.14 -0.06 -0.03 0.01 -0.07 0.02 22 6 -0.02 0.06 -0.04 -0.05 -0.07 -0.01 0.02 -0.11 -0.01 23 6 -0.01 0.04 -0.06 0.18 -0.06 0.06 0.03 -0.11 -0.01 24 6 -0.02 0.03 -0.04 0.04 -0.06 0.02 0.00 -0.11 -0.01 25 6 -0.01 0.01 -0.03 0.03 -0.03 0.01 -0.02 -0.07 -0.03 26 6 -0.02 -0.02 -0.05 -0.01 -0.01 0.02 0.00 -0.01 0.01 27 6 -0.01 -0.05 -0.04 -0.02 0.03 0.01 0.01 0.05 -0.01 28 6 0.01 -0.05 -0.00 0.00 0.04 -0.03 0.01 0.06 -0.08 29 6 0.01 -0.02 0.02 0.04 0.01 -0.05 -0.02 0.00 -0.13 30 6 0.00 0.01 0.00 0.05 -0.02 -0.03 -0.04 -0.07 -0.10 31 6 0.02 -0.08 0.01 -0.01 0.08 -0.05 0.04 0.15 -0.10 32 1 0.22 -0.32 -0.04 0.38 0.17 0.14 -0.15 -0.14 -0.07 33 1 0.24 -0.05 0.25 -0.16 0.00 -0.10 0.24 -0.02 0.11 34 1 -0.06 0.04 0.02 -0.17 0.02 -0.02 0.16 0.06 -0.14 35 1 -0.21 0.03 0.11 -0.01 0.09 0.00 -0.11 0.11 0.18 36 1 -0.02 0.07 -0.03 -0.21 -0.05 -0.05 -0.02 -0.08 0.06 37 1 -0.01 0.03 -0.07 0.32 -0.06 0.10 0.04 -0.11 -0.00 38 1 -0.03 -0.02 -0.08 -0.05 -0.02 0.05 0.01 -0.02 0.06 39 1 -0.01 -0.07 -0.05 -0.06 0.05 0.02 0.03 0.10 0.03 40 1 0.03 -0.02 0.05 0.06 0.02 -0.07 -0.03 0.01 -0.18 41 1 0.01 0.03 0.02 0.08 -0.04 -0.04 -0.05 -0.11 -0.14 42 1 -0.03 0.11 -0.08 -0.07 -0.10 0.12 -0.05 0.07 -0.05 43 1 0.00 0.16 0.07 -0.15 -0.13 0.05 0.04 0.09 -0.00 7 8 9 A A A Frequencies -- 58.8744 74.8117 90.7220 Red. masses -- 9.7137 6.1171 8.4521 Frc consts -- 0.0198 0.0202 0.0410 IR Inten -- 0.4611 1.1259 0.2554 Atom AN X Y Z X Y Z X Y Z 1 16 0.23 0.01 0.03 0.06 0.04 0.01 0.05 0.02 0.11 2 9 -0.04 0.00 0.07 0.07 -0.03 -0.02 0.05 0.09 -0.11 3 9 0.12 0.00 -0.07 -0.09 0.04 0.06 0.03 -0.12 0.05 4 8 0.06 0.03 0.02 -0.00 0.01 0.02 -0.05 -0.11 -0.05 5 1 0.06 0.00 0.08 -0.01 0.04 0.02 -0.05 -0.09 0.01 6 7 -0.10 -0.03 0.04 -0.14 -0.03 -0.07 0.23 0.04 -0.14 7 7 -0.10 -0.00 -0.01 0.31 -0.06 -0.01 -0.16 -0.00 -0.06 8 7 0.01 0.02 0.02 -0.00 -0.06 -0.04 -0.04 -0.05 -0.11 9 7 -0.20 -0.01 -0.05 0.01 0.04 -0.01 -0.04 0.07 -0.04 10 7 0.37 0.05 0.08 0.11 -0.05 0.06 0.05 -0.22 0.18 11 6 -0.17 -0.03 0.00 0.22 -0.04 -0.02 0.01 0.05 -0.09 12 6 0.01 0.00 0.05 -0.26 -0.04 -0.08 0.20 -0.03 -0.15 13 6 0.03 0.04 0.02 0.03 -0.03 -0.04 -0.02 -0.13 -0.09 14 6 0.03 0.03 0.02 0.03 0.01 -0.00 -0.02 -0.11 -0.05 15 6 0.03 0.02 0.02 0.03 0.00 0.00 -0.02 -0.08 -0.01 16 6 -0.01 0.01 0.05 0.07 -0.01 -0.03 -0.01 -0.03 -0.06 17 6 0.01 0.00 0.03 0.01 -0.01 0.01 0.01 0.03 -0.03 18 6 0.09 0.00 -0.04 -0.12 -0.01 0.09 -0.03 0.04 0.08 19 6 0.12 0.01 -0.07 -0.15 0.00 0.11 -0.04 -0.01 0.12 20 6 0.09 0.01 -0.04 -0.07 0.01 0.05 -0.02 -0.07 0.06 21 6 -0.04 0.03 0.00 0.06 0.02 0.00 0.01 -0.07 -0.04 22 6 -0.04 0.01 -0.01 0.05 0.03 0.00 0.00 0.01 0.00 23 6 0.10 -0.02 0.00 0.01 0.04 -0.01 0.02 0.10 0.09 24 6 -0.13 -0.03 -0.04 -0.02 0.04 -0.02 -0.03 0.12 0.01 25 6 -0.22 -0.05 -0.05 -0.06 0.03 -0.02 -0.05 0.13 0.00 26 6 -0.21 -0.05 -0.05 -0.07 0.01 -0.04 -0.06 0.10 -0.02 27 6 -0.13 -0.03 -0.04 -0.05 -0.01 -0.03 -0.05 0.05 -0.01 28 6 -0.07 -0.02 -0.02 -0.04 -0.01 -0.00 -0.05 0.05 0.05 29 6 -0.15 -0.04 -0.04 -0.07 0.01 0.00 -0.05 0.08 0.08 30 6 -0.23 -0.05 -0.05 -0.08 0.02 -0.01 -0.05 0.13 0.05 31 6 0.14 0.02 0.03 0.03 -0.02 0.02 -0.01 -0.06 0.10 32 1 -0.26 -0.05 -0.02 0.41 -0.04 -0.00 -0.04 0.10 -0.06 33 1 0.08 0.01 0.08 -0.53 -0.03 -0.11 0.33 -0.06 -0.19 34 1 -0.07 0.01 0.10 0.16 -0.01 -0.07 0.00 -0.03 -0.11 35 1 0.10 0.00 -0.05 -0.17 -0.03 0.13 -0.05 0.07 0.12 36 1 -0.13 0.04 -0.02 0.07 0.03 -0.01 0.02 -0.06 -0.09 37 1 0.23 -0.04 0.01 -0.01 0.04 -0.01 0.04 0.13 0.13 38 1 -0.24 -0.05 -0.06 -0.06 0.01 -0.05 -0.06 0.10 -0.05 39 1 -0.09 -0.03 -0.03 -0.04 -0.02 -0.04 -0.05 0.02 -0.03 40 1 -0.12 -0.03 -0.03 -0.06 0.00 0.02 -0.05 0.08 0.11 41 1 -0.25 -0.05 -0.06 -0.08 0.03 0.00 -0.06 0.16 0.08 42 1 0.03 0.05 0.01 0.05 -0.02 -0.08 0.01 -0.15 -0.02 43 1 0.04 0.05 0.02 0.03 -0.01 -0.03 -0.02 -0.19 -0.14 10 11 12 A A A Frequencies -- 101.0444 129.5036 138.5995 Red. masses -- 6.6061 8.0318 9.6971 Frc consts -- 0.0397 0.0794 0.1098 IR Inten -- 1.4017 1.7275 0.8795 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 -0.03 0.07 -0.05 -0.02 -0.03 -0.01 2 9 -0.04 -0.03 0.04 0.07 -0.02 -0.09 -0.18 0.03 0.07 3 9 -0.10 0.05 0.06 0.11 0.01 -0.18 -0.21 -0.00 0.18 4 8 -0.02 0.03 0.01 -0.17 0.02 0.03 -0.04 -0.03 -0.03 5 1 -0.02 0.02 0.12 -0.19 0.12 -0.00 -0.04 -0.01 -0.06 6 7 0.17 -0.02 -0.10 0.06 0.05 -0.01 -0.08 0.03 0.09 7 7 -0.01 0.01 -0.15 -0.08 -0.01 0.10 0.01 0.00 0.13 8 7 -0.13 0.04 -0.14 0.01 -0.07 0.05 0.10 -0.02 0.12 9 7 0.14 -0.03 0.10 0.25 0.05 0.10 0.28 0.00 0.02 10 7 0.07 0.12 0.02 0.16 0.22 -0.03 0.19 -0.26 0.08 11 6 0.17 -0.03 -0.13 -0.05 0.06 0.07 -0.09 0.03 0.12 12 6 -0.01 0.02 -0.10 0.08 -0.04 -0.02 0.04 -0.01 0.10 13 6 -0.06 0.06 -0.13 -0.02 -0.14 0.05 0.00 -0.04 0.09 14 6 -0.03 0.03 0.02 -0.05 0.01 -0.00 -0.02 -0.03 -0.02 15 6 -0.09 0.04 0.06 0.01 0.01 -0.04 0.02 -0.02 -0.06 16 6 -0.10 0.03 0.09 0.03 0.01 -0.06 0.01 -0.01 -0.06 17 6 -0.00 -0.01 0.00 -0.02 -0.00 -0.03 -0.02 0.01 -0.04 18 6 0.16 -0.01 -0.15 -0.16 0.00 0.06 0.10 0.00 -0.11 19 6 0.13 0.00 -0.14 -0.14 0.00 0.04 0.08 -0.01 -0.08 20 6 -0.02 0.03 -0.00 -0.01 0.01 -0.05 -0.03 -0.02 -0.01 21 6 0.10 -0.01 0.07 0.06 0.07 0.02 0.06 -0.04 -0.01 22 6 0.11 -0.02 0.08 0.13 0.08 0.05 0.16 -0.03 0.00 23 6 -0.06 -0.04 0.03 0.04 0.02 -0.03 0.01 0.01 -0.01 24 6 0.03 -0.04 0.06 0.15 0.01 0.05 0.15 0.03 -0.01 25 6 -0.02 -0.05 0.05 0.05 -0.05 0.04 0.06 0.07 -0.06 26 6 -0.05 -0.04 0.06 -0.03 -0.08 0.02 -0.02 0.07 -0.07 27 6 -0.07 -0.03 0.05 -0.13 -0.10 0.01 -0.11 0.09 -0.11 28 6 -0.07 -0.02 0.04 -0.14 -0.10 0.01 -0.12 0.09 -0.14 29 6 -0.08 -0.04 0.02 -0.14 -0.10 0.01 -0.10 0.08 -0.14 30 6 -0.06 -0.05 0.03 -0.04 -0.07 0.03 -0.00 0.06 -0.11 31 6 -0.00 0.03 0.03 -0.03 -0.00 0.00 -0.01 -0.00 -0.08 32 1 0.29 -0.05 -0.13 -0.10 0.12 0.10 -0.18 0.05 0.12 33 1 -0.06 0.03 -0.09 0.16 -0.07 -0.07 0.08 -0.02 0.08 34 1 -0.18 0.02 0.17 0.09 0.01 -0.09 -0.04 -0.01 -0.05 35 1 0.30 -0.01 -0.29 -0.23 -0.01 0.12 0.19 0.02 -0.19 36 1 0.14 -0.01 0.10 0.15 0.07 -0.00 0.09 -0.04 0.00 37 1 -0.15 -0.04 -0.00 -0.05 0.01 -0.07 -0.12 0.04 -0.02 38 1 -0.03 -0.04 0.08 0.01 -0.07 0.02 0.02 0.08 -0.04 39 1 -0.06 -0.02 0.06 -0.15 -0.11 -0.00 -0.15 0.11 -0.09 40 1 -0.09 -0.04 0.00 -0.17 -0.11 0.01 -0.12 0.08 -0.17 41 1 -0.05 -0.06 0.03 -0.01 -0.06 0.04 0.04 0.05 -0.12 42 1 -0.08 0.08 -0.18 0.08 -0.18 0.13 -0.01 -0.04 0.13 43 1 0.01 0.10 -0.15 -0.12 -0.24 0.03 -0.06 -0.05 0.13 13 14 15 A A A Frequencies -- 160.5324 162.4835 180.1479 Red. masses -- 7.4949 9.1467 9.2344 Frc consts -- 0.1138 0.1423 0.1766 IR Inten -- 4.9776 5.3099 1.5511 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.09 0.07 0.00 0.08 0.00 0.04 -0.12 0.10 2 9 -0.01 0.11 -0.16 -0.20 0.11 0.00 -0.10 -0.04 0.06 3 9 0.12 -0.09 -0.16 -0.15 -0.12 0.18 -0.09 0.27 -0.11 4 8 0.20 -0.03 -0.09 0.14 -0.07 -0.06 -0.06 0.03 -0.16 5 1 0.22 -0.16 -0.13 0.15 -0.13 -0.15 -0.07 0.10 -0.00 6 7 -0.10 -0.05 0.09 -0.08 -0.00 -0.01 -0.04 0.01 -0.07 7 7 0.09 0.06 -0.10 0.07 -0.00 -0.01 0.03 -0.04 0.03 8 7 0.04 0.14 -0.00 0.13 -0.00 0.00 0.14 -0.08 -0.00 9 7 0.11 -0.06 0.04 -0.02 0.10 -0.03 -0.00 -0.09 0.01 10 7 0.07 -0.02 0.12 -0.03 0.33 -0.07 -0.11 0.01 0.09 11 6 0.01 -0.06 -0.04 -0.05 -0.00 -0.01 -0.07 0.02 -0.01 12 6 -0.07 0.08 0.11 0.04 -0.00 -0.00 0.09 -0.05 -0.07 13 6 0.01 0.21 -0.02 0.07 0.01 -0.01 0.09 -0.10 -0.00 14 6 0.02 -0.00 -0.04 0.05 -0.06 -0.06 0.05 0.00 -0.06 15 6 -0.03 -0.05 -0.07 0.06 -0.10 -0.12 0.15 0.12 -0.13 16 6 -0.06 -0.01 -0.09 0.07 -0.06 -0.16 0.19 0.10 -0.14 17 6 -0.05 0.04 -0.07 -0.00 0.01 -0.07 0.01 0.03 -0.07 18 6 -0.09 0.04 0.01 0.07 0.01 -0.05 -0.10 0.03 -0.08 19 6 -0.05 -0.00 0.00 0.06 -0.03 -0.01 -0.07 0.04 -0.11 20 6 0.01 -0.05 -0.07 -0.00 -0.10 -0.01 0.03 0.13 -0.12 21 6 -0.04 -0.09 -0.01 -0.01 -0.01 -0.07 0.07 -0.09 0.00 22 6 0.03 -0.09 0.02 -0.01 0.07 -0.03 0.06 -0.11 0.02 23 6 -0.00 -0.04 0.09 0.00 0.10 -0.01 -0.10 -0.07 0.06 24 6 0.08 -0.03 0.07 -0.01 0.11 -0.01 -0.10 -0.06 0.03 25 6 0.05 0.01 0.07 -0.00 0.03 0.03 -0.09 -0.02 0.05 26 6 -0.01 0.03 0.08 0.01 -0.05 -0.02 -0.06 0.02 0.09 27 6 -0.09 0.04 0.06 0.00 -0.16 0.03 0.03 0.05 0.11 28 6 -0.11 0.04 0.04 -0.02 -0.18 0.13 0.06 0.06 0.11 29 6 -0.07 0.02 0.02 -0.03 -0.11 0.18 0.03 0.02 0.09 30 6 0.01 0.00 0.04 -0.03 0.01 0.14 -0.05 -0.01 0.07 31 6 -0.05 0.04 0.06 -0.02 -0.07 0.09 0.01 0.05 0.11 32 1 0.03 -0.16 -0.09 -0.13 -0.01 -0.02 -0.17 0.07 0.01 33 1 -0.13 0.14 0.20 0.07 -0.00 0.00 0.16 -0.08 -0.11 34 1 -0.07 -0.01 -0.12 0.04 -0.06 -0.19 0.26 0.10 -0.14 35 1 -0.11 0.07 0.05 0.09 0.05 -0.04 -0.17 0.00 -0.03 36 1 -0.08 -0.09 0.01 -0.04 -0.00 -0.14 0.07 -0.09 0.04 37 1 -0.04 -0.02 0.10 0.00 0.11 -0.00 -0.16 -0.05 0.07 38 1 0.01 0.03 0.12 0.04 -0.04 -0.10 -0.08 0.01 0.11 39 1 -0.11 0.05 0.06 0.03 -0.24 -0.03 0.06 0.05 0.11 40 1 -0.09 0.02 -0.02 -0.05 -0.12 0.27 0.06 0.03 0.06 41 1 0.03 -0.01 0.04 -0.05 0.08 0.19 -0.08 -0.01 0.06 42 1 -0.14 0.26 -0.08 0.02 0.02 -0.01 0.14 -0.12 0.03 43 1 0.10 0.33 0.03 0.07 0.04 0.02 0.01 -0.16 0.00 16 17 18 A A A Frequencies -- 192.5622 223.9290 249.3822 Red. masses -- 7.5922 7.3789 7.0334 Frc consts -- 0.1659 0.2180 0.2577 IR Inten -- 0.8939 3.7519 0.5753 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.03 -0.02 -0.00 -0.10 0.14 -0.00 -0.06 0.11 2 9 0.01 -0.08 0.13 0.12 -0.06 0.00 -0.09 -0.01 0.08 3 9 -0.01 0.11 0.05 0.01 0.12 -0.05 0.06 -0.02 0.02 4 8 0.01 0.01 -0.04 -0.01 -0.04 -0.13 -0.12 0.03 0.16 5 1 0.01 0.03 -0.10 -0.01 -0.07 0.10 -0.13 0.12 0.04 6 7 0.02 -0.01 -0.06 -0.03 0.00 0.04 0.07 -0.02 0.06 7 7 -0.00 -0.02 -0.05 0.02 0.00 0.04 -0.11 0.06 -0.08 8 7 -0.01 -0.02 -0.05 0.03 0.00 0.04 -0.20 0.11 -0.03 9 7 -0.16 -0.01 -0.06 0.03 0.03 -0.10 0.05 -0.00 0.00 10 7 0.16 0.02 0.07 0.05 0.11 -0.13 0.02 0.00 -0.11 11 6 0.01 -0.01 -0.05 -0.01 -0.00 0.04 0.06 -0.02 -0.03 12 6 0.01 -0.02 -0.07 -0.00 0.00 0.04 -0.10 0.07 0.06 13 6 0.04 -0.02 -0.03 -0.02 0.00 0.02 -0.07 0.06 0.00 14 6 0.04 0.00 -0.01 -0.02 -0.05 -0.03 -0.05 0.03 0.05 15 6 0.09 0.06 -0.00 -0.08 0.07 0.10 0.14 -0.01 -0.10 16 6 0.12 0.03 0.01 -0.16 0.07 0.16 0.30 -0.03 -0.20 17 6 0.06 -0.01 0.03 -0.04 0.01 0.06 0.09 -0.01 -0.05 18 6 0.02 -0.01 0.02 0.00 0.02 -0.02 -0.03 -0.02 0.06 19 6 0.03 0.02 -0.00 -0.01 0.03 -0.02 0.02 -0.02 0.02 20 6 0.05 0.06 0.01 -0.03 0.07 0.04 0.10 -0.01 -0.04 21 6 -0.13 -0.03 -0.05 0.02 -0.12 -0.03 -0.06 -0.00 0.03 22 6 -0.24 -0.03 -0.08 0.03 -0.10 -0.03 0.03 -0.05 0.03 23 6 0.27 0.01 0.09 -0.07 0.08 0.10 -0.07 0.02 0.07 24 6 0.15 0.01 0.04 -0.00 0.12 -0.05 -0.01 0.04 0.00 25 6 0.18 0.02 0.06 0.03 0.16 -0.08 -0.01 0.06 -0.04 26 6 0.08 0.02 0.05 0.07 0.04 -0.18 0.02 0.00 -0.09 27 6 -0.12 -0.01 0.00 0.02 -0.13 -0.14 0.02 -0.06 -0.08 28 6 -0.20 -0.02 -0.02 -0.03 -0.16 -0.04 0.03 -0.07 -0.06 29 6 -0.10 -0.02 -0.02 -0.02 -0.03 0.06 0.01 -0.00 -0.01 30 6 0.10 0.01 0.03 0.02 0.14 0.01 -0.00 0.05 -0.03 31 6 -0.11 -0.00 -0.00 -0.00 -0.15 -0.04 0.03 -0.08 -0.07 32 1 0.01 0.00 -0.05 -0.02 -0.00 0.04 0.17 -0.09 -0.05 33 1 0.02 -0.02 -0.08 -0.01 0.00 0.05 -0.16 0.11 0.12 34 1 0.16 0.03 0.01 -0.19 0.07 0.21 0.39 -0.03 -0.24 35 1 -0.04 -0.03 0.07 0.07 0.01 -0.08 -0.16 -0.02 0.18 36 1 -0.13 -0.03 -0.03 0.03 -0.13 -0.01 -0.13 -0.01 0.08 37 1 0.51 0.01 0.17 -0.15 0.15 0.17 -0.14 0.05 0.10 38 1 0.12 0.02 0.08 0.14 0.07 -0.29 0.04 0.02 -0.15 39 1 -0.19 -0.01 -0.01 0.04 -0.22 -0.21 0.03 -0.08 -0.10 40 1 -0.15 -0.02 -0.05 -0.04 -0.05 0.20 0.01 -0.01 0.06 41 1 0.16 0.01 0.04 0.02 0.22 0.08 -0.01 0.07 -0.02 42 1 0.05 -0.02 -0.04 -0.07 0.01 0.03 -0.10 0.07 0.02 43 1 0.05 -0.03 -0.05 -0.03 0.03 0.05 0.02 0.07 -0.08 19 20 21 A A A Frequencies -- 278.0634 286.3511 293.2834 Red. masses -- 9.6098 6.2533 6.8308 Frc consts -- 0.4378 0.3021 0.3462 IR Inten -- 2.1930 1.9122 0.9554 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.01 0.13 -0.15 -0.02 0.04 -0.04 0.07 0.02 2 9 -0.09 0.18 -0.15 -0.01 0.03 -0.04 -0.00 0.03 0.02 3 9 -0.09 0.08 -0.11 -0.02 -0.02 -0.01 -0.02 0.14 -0.06 4 8 0.19 0.04 0.38 -0.07 0.03 0.12 0.31 -0.13 -0.13 5 1 0.20 -0.03 0.23 -0.09 0.13 -0.03 0.35 -0.40 -0.18 6 7 0.02 0.03 -0.10 -0.04 -0.01 -0.01 0.08 0.02 -0.01 7 7 0.01 -0.07 0.06 0.07 0.02 -0.05 -0.15 -0.06 0.12 8 7 0.04 -0.13 -0.01 0.12 0.03 -0.02 -0.22 -0.11 0.03 9 7 -0.15 -0.01 0.03 0.04 0.01 0.01 0.10 0.05 0.07 10 7 0.11 -0.04 -0.09 -0.12 -0.03 -0.08 -0.05 -0.04 -0.06 11 6 -0.02 0.04 0.01 -0.02 -0.01 -0.04 0.05 0.03 0.09 12 6 0.06 -0.09 -0.11 0.07 0.02 -0.00 -0.12 -0.08 -0.04 13 6 0.10 -0.04 0.00 0.05 0.00 -0.02 -0.05 -0.01 0.04 14 6 0.10 0.07 0.11 0.03 0.02 0.02 0.00 -0.07 0.01 15 6 -0.01 -0.02 -0.00 -0.02 -0.00 0.00 0.03 -0.00 0.01 16 6 -0.06 -0.01 -0.02 -0.04 -0.00 0.02 0.04 0.02 -0.01 17 6 -0.04 0.02 -0.05 -0.03 -0.00 -0.00 0.03 0.02 -0.00 18 6 -0.02 0.02 -0.08 -0.00 -0.00 -0.02 0.01 0.02 -0.01 19 6 -0.06 -0.01 -0.05 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.06 -0.01 -0.05 -0.02 -0.01 -0.01 0.02 0.02 0.01 21 6 0.07 0.07 0.11 0.09 -0.01 0.04 -0.13 -0.03 -0.03 22 6 -0.05 0.01 0.06 -0.03 -0.01 0.00 0.00 0.04 0.04 23 6 -0.09 -0.01 0.09 0.30 0.03 0.14 0.06 0.03 0.04 24 6 -0.08 -0.01 0.04 0.13 0.03 0.05 0.08 0.02 0.04 25 6 0.06 -0.01 0.03 -0.10 0.01 -0.03 -0.04 -0.02 0.00 26 6 0.11 -0.03 0.01 -0.18 -0.04 -0.07 -0.09 -0.05 -0.02 27 6 0.00 -0.04 -0.04 0.01 -0.03 -0.03 0.00 -0.01 -0.01 28 6 -0.08 -0.05 -0.12 0.20 0.00 0.01 0.11 0.01 -0.02 29 6 0.02 -0.01 -0.08 -0.00 -0.00 -0.01 0.00 -0.01 -0.04 30 6 0.12 -0.00 -0.03 -0.18 -0.01 -0.05 -0.09 -0.03 -0.04 31 6 -0.07 -0.05 -0.14 0.20 -0.00 0.00 0.11 0.01 -0.03 32 1 -0.06 0.12 0.05 -0.09 -0.03 -0.06 0.16 0.10 0.14 33 1 0.10 -0.14 -0.20 0.10 0.03 0.02 -0.17 -0.11 -0.12 34 1 -0.10 -0.02 0.02 -0.05 -0.01 0.01 0.03 0.02 -0.02 35 1 0.01 -0.00 -0.11 0.03 -0.00 -0.05 -0.02 0.02 0.02 36 1 0.03 0.07 0.15 0.20 -0.01 0.10 -0.20 -0.02 -0.15 37 1 -0.09 0.00 0.11 0.48 0.04 0.22 0.06 0.03 0.02 38 1 0.18 -0.01 0.01 -0.30 -0.06 -0.12 -0.15 -0.06 -0.03 39 1 -0.02 0.00 -0.01 0.01 -0.04 -0.04 -0.01 0.01 0.00 40 1 0.02 -0.01 -0.06 -0.02 -0.01 0.02 -0.01 -0.01 -0.03 41 1 0.18 -0.04 -0.05 -0.27 -0.03 -0.07 -0.13 -0.07 -0.07 42 1 0.19 -0.04 -0.10 0.04 0.00 0.02 -0.06 0.02 -0.11 43 1 0.08 -0.03 0.03 0.03 -0.00 -0.02 0.01 0.06 0.06 22 23 24 A A A Frequencies -- 312.7907 342.9972 355.8526 Red. masses -- 10.3031 5.9803 6.0882 Frc consts -- 0.5939 0.4145 0.4542 IR Inten -- 2.3057 4.4220 5.6987 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.19 -0.20 -0.00 0.04 -0.05 -0.03 -0.01 0.02 2 9 -0.01 0.06 -0.03 -0.06 0.12 -0.06 -0.03 -0.06 -0.00 3 9 -0.02 0.03 -0.03 -0.04 0.19 -0.09 0.03 -0.21 0.03 4 8 0.10 0.05 0.29 -0.08 -0.17 -0.03 0.05 0.16 -0.22 5 1 0.12 0.03 -0.14 -0.09 -0.09 0.00 0.05 0.17 -0.14 6 7 0.07 0.03 0.01 0.01 -0.02 0.11 0.05 0.02 0.03 7 7 -0.11 -0.03 0.10 -0.04 0.08 -0.04 -0.10 -0.03 0.10 8 7 -0.15 -0.07 0.03 -0.07 0.12 0.00 -0.13 -0.06 0.03 9 7 0.08 -0.10 -0.17 -0.12 0.03 -0.03 -0.12 -0.01 -0.01 10 7 -0.07 0.12 0.16 0.02 0.00 0.02 0.03 -0.00 -0.02 11 6 0.03 0.03 0.07 0.03 -0.03 0.01 0.03 0.02 0.08 12 6 -0.08 -0.04 -0.01 -0.06 0.09 0.11 -0.08 -0.04 0.01 13 6 0.01 0.01 0.02 -0.02 -0.07 0.02 0.04 0.03 0.02 14 6 0.05 0.07 0.03 0.04 -0.18 0.04 0.07 0.12 0.01 15 6 0.00 -0.00 0.00 0.04 -0.06 0.05 -0.03 0.04 -0.03 16 6 -0.02 -0.01 0.02 0.02 -0.04 0.01 0.03 0.03 -0.06 17 6 -0.01 0.00 0.01 0.02 -0.03 -0.00 -0.02 0.01 -0.05 18 6 0.01 -0.00 -0.01 0.04 -0.05 -0.01 -0.03 0.02 -0.06 19 6 -0.01 0.02 -0.01 -0.01 -0.10 0.04 -0.05 0.04 -0.03 20 6 -0.02 0.00 -0.02 0.02 -0.05 0.04 -0.07 0.02 -0.03 21 6 0.05 0.01 -0.02 0.29 -0.08 0.06 0.30 0.02 0.13 22 6 0.06 -0.14 -0.15 -0.01 0.03 0.01 -0.00 -0.00 0.02 23 6 0.12 -0.05 -0.12 0.08 0.01 -0.03 0.08 -0.01 0.06 24 6 0.07 -0.02 -0.12 -0.04 0.00 -0.02 -0.05 -0.00 0.01 25 6 -0.00 0.13 -0.11 -0.00 -0.02 -0.00 -0.02 0.01 0.00 26 6 -0.03 0.15 -0.10 0.02 -0.00 0.01 0.02 0.01 -0.00 27 6 0.00 0.04 -0.03 0.01 0.01 0.01 0.02 -0.00 -0.01 28 6 -0.02 0.01 0.17 -0.03 0.00 -0.00 -0.02 -0.01 -0.02 29 6 -0.05 0.03 0.16 0.01 -0.00 -0.00 0.01 0.01 0.00 30 6 -0.05 0.13 0.07 0.03 -0.01 0.01 0.02 0.02 0.00 31 6 -0.03 -0.01 0.22 -0.04 0.01 -0.00 -0.03 -0.02 -0.03 32 1 0.11 0.08 0.11 0.09 -0.11 -0.03 0.10 0.06 0.11 33 1 -0.11 -0.07 -0.06 -0.11 0.14 0.20 -0.12 -0.06 -0.03 34 1 -0.03 -0.02 0.01 0.02 -0.04 -0.00 0.07 0.03 -0.11 35 1 0.03 -0.02 -0.04 0.08 -0.03 -0.04 0.01 0.01 -0.10 36 1 0.02 -0.00 0.11 0.62 -0.08 -0.00 0.58 0.00 0.25 37 1 0.16 -0.04 -0.09 0.19 -0.00 -0.01 0.21 -0.01 0.09 38 1 -0.04 0.15 -0.13 0.03 -0.00 0.03 0.03 0.01 -0.02 39 1 0.04 -0.09 -0.12 0.02 0.02 0.02 0.03 -0.00 -0.00 40 1 -0.06 0.02 0.19 0.02 0.00 -0.01 0.02 0.01 0.02 41 1 -0.11 0.26 0.16 0.06 -0.01 0.01 0.04 0.03 0.01 42 1 0.06 0.01 -0.07 -0.10 -0.07 0.17 0.17 0.01 -0.06 43 1 0.01 0.02 0.03 0.08 -0.10 -0.11 -0.01 -0.01 0.02 25 26 27 A A A Frequencies -- 369.2602 400.8985 406.7533 Red. masses -- 7.8806 4.4293 2.9405 Frc consts -- 0.6331 0.4194 0.2866 IR Inten -- 1.2644 7.8640 0.0398 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 2 9 0.06 -0.02 -0.19 -0.09 0.14 -0.09 0.00 -0.00 0.00 3 9 -0.06 0.06 0.20 0.05 0.08 -0.01 0.00 0.00 -0.00 4 8 0.01 0.02 -0.01 -0.08 0.11 -0.14 -0.00 -0.00 0.00 5 1 0.01 0.03 0.08 -0.09 0.16 0.37 -0.00 -0.01 0.00 6 7 0.02 0.00 0.01 -0.00 0.02 -0.05 -0.00 0.00 -0.00 7 7 -0.04 -0.00 0.02 0.01 -0.05 0.05 0.00 -0.00 0.00 8 7 -0.05 -0.00 0.01 0.02 -0.08 0.02 0.01 -0.01 0.00 9 7 -0.02 0.00 -0.01 0.01 -0.02 0.01 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 11 6 0.00 0.01 0.02 -0.02 0.03 0.02 -0.00 0.00 0.00 12 6 -0.03 -0.00 0.01 0.02 -0.06 -0.05 0.00 -0.01 -0.00 13 6 0.01 0.00 0.01 -0.04 0.14 -0.03 -0.01 0.02 -0.00 14 6 0.02 0.01 0.01 -0.01 0.07 0.00 -0.01 -0.00 -0.00 15 6 0.09 0.04 -0.10 -0.03 -0.01 0.06 -0.00 -0.00 0.00 16 6 -0.11 0.01 0.04 0.06 -0.14 0.03 0.00 0.00 -0.00 17 6 -0.23 -0.04 0.08 0.06 -0.16 0.02 0.00 0.00 -0.00 18 6 -0.28 -0.04 0.22 0.07 -0.17 0.09 -0.00 0.00 0.00 19 6 0.29 -0.09 -0.22 0.04 -0.11 0.04 0.00 -0.00 0.00 20 6 0.28 0.00 -0.16 0.01 -0.01 0.09 0.00 -0.00 0.00 21 6 0.05 -0.00 0.01 -0.03 0.04 0.02 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 23 6 0.01 0.00 0.01 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 24 6 -0.01 0.00 -0.00 0.02 -0.02 0.01 -0.01 -0.00 -0.00 25 6 -0.00 -0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 26 6 0.00 -0.01 0.01 0.00 0.02 -0.02 -0.20 -0.04 -0.04 27 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.20 0.04 0.04 28 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.20 -0.04 -0.04 30 6 0.00 -0.01 0.00 -0.02 0.02 -0.00 0.21 0.04 0.04 31 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.00 32 1 0.02 0.01 0.02 -0.05 0.08 0.05 -0.01 0.01 0.00 33 1 -0.03 -0.00 0.00 0.04 -0.09 -0.12 0.01 -0.01 -0.01 34 1 -0.10 0.01 0.11 0.18 -0.14 0.12 0.01 0.00 -0.00 35 1 -0.44 0.04 0.44 0.02 -0.21 0.11 -0.00 0.00 0.00 36 1 0.08 -0.00 0.02 -0.06 0.03 0.05 -0.00 -0.00 -0.00 37 1 0.02 0.00 0.01 -0.01 -0.02 -0.00 0.04 -0.01 0.00 38 1 0.00 -0.01 0.01 0.01 0.02 -0.03 -0.45 -0.09 -0.10 39 1 0.00 0.00 0.01 -0.02 -0.02 -0.03 0.42 0.08 0.09 40 1 0.00 -0.00 -0.01 -0.00 0.01 0.02 -0.44 -0.09 -0.09 41 1 0.01 -0.01 -0.00 -0.03 0.03 0.00 0.42 0.09 0.09 42 1 0.02 0.01 -0.01 -0.21 0.25 -0.30 -0.04 0.03 -0.03 43 1 0.02 0.01 -0.00 0.08 0.41 0.16 0.01 0.05 0.02 28 29 30 A A A Frequencies -- 413.1493 437.6944 456.0701 Red. masses -- 2.3342 5.3796 8.4554 Frc consts -- 0.2347 0.6072 1.0362 IR Inten -- 1.0339 1.8293 74.5572 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.02 -0.06 0.06 0.01 0.01 -0.02 2 9 0.02 -0.06 0.04 0.00 0.00 0.01 -0.18 -0.22 -0.17 3 9 0.02 0.00 -0.00 0.00 -0.02 0.01 0.24 0.11 0.17 4 8 -0.04 -0.09 0.07 -0.03 0.02 0.04 0.08 -0.01 0.05 5 1 -0.04 -0.08 -0.15 -0.05 0.08 0.35 0.09 -0.15 0.45 6 7 -0.01 0.02 -0.03 0.02 0.01 0.02 -0.01 -0.00 0.00 7 7 0.02 -0.04 0.05 -0.04 -0.00 0.04 0.02 0.01 -0.01 8 7 0.04 -0.06 0.02 -0.04 -0.01 0.01 0.02 0.01 -0.00 9 7 -0.02 0.01 0.00 -0.03 0.12 -0.18 -0.02 -0.02 0.01 10 7 0.01 0.00 0.00 -0.08 -0.03 0.04 -0.03 0.00 -0.00 11 6 -0.02 0.03 0.02 0.01 0.01 0.04 -0.00 -0.01 -0.01 12 6 0.03 -0.04 -0.03 -0.04 -0.01 0.02 0.02 0.01 0.00 13 6 -0.10 0.15 -0.04 0.01 0.04 -0.02 -0.02 -0.04 0.00 14 6 -0.05 -0.07 -0.00 0.05 -0.00 -0.05 -0.03 0.00 0.03 15 6 -0.02 -0.01 -0.00 0.02 0.01 -0.04 -0.05 0.10 -0.00 16 6 0.02 0.05 -0.06 -0.02 -0.01 0.02 -0.05 0.18 -0.12 17 6 -0.01 0.06 -0.02 0.01 -0.00 0.00 -0.12 -0.02 -0.26 18 6 -0.03 0.06 -0.00 0.02 -0.00 -0.01 0.02 0.01 -0.11 19 6 0.03 0.01 -0.00 -0.03 0.03 0.02 -0.07 -0.20 0.16 20 6 0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.06 0.11 0.24 21 6 0.08 -0.04 0.02 0.09 -0.02 -0.09 0.01 0.01 0.02 22 6 0.01 0.00 0.01 -0.04 -0.01 -0.13 -0.03 0.01 0.00 23 6 0.03 0.00 -0.01 -0.12 0.15 -0.03 -0.02 -0.03 -0.01 24 6 -0.02 0.00 -0.01 0.06 0.15 -0.09 0.02 -0.03 0.01 25 6 -0.02 -0.01 -0.00 0.19 -0.10 0.04 0.06 0.03 -0.00 26 6 0.02 0.00 0.01 -0.01 -0.10 0.07 0.01 0.02 -0.02 27 6 0.00 0.00 0.00 -0.11 -0.02 0.04 -0.04 -0.00 -0.02 28 6 -0.01 -0.00 -0.00 0.06 0.04 0.03 0.02 0.00 0.01 29 6 0.03 0.01 0.00 -0.08 -0.09 -0.07 -0.04 -0.00 -0.00 30 6 -0.01 -0.00 -0.00 0.02 -0.16 -0.00 0.00 0.02 -0.00 31 6 -0.03 -0.00 -0.01 0.15 0.15 0.03 0.07 -0.01 0.03 32 1 -0.06 0.07 0.04 0.03 0.02 0.05 -0.01 -0.02 -0.01 33 1 0.06 -0.07 -0.09 -0.06 -0.01 0.01 0.03 0.01 0.01 34 1 0.01 0.05 -0.11 -0.04 -0.01 0.07 -0.01 0.17 0.04 35 1 -0.01 0.11 0.02 0.02 -0.02 -0.02 0.19 0.27 -0.08 36 1 0.19 -0.04 0.00 0.17 -0.03 -0.05 0.04 0.01 0.04 37 1 0.06 0.00 -0.00 -0.21 0.25 0.08 -0.03 -0.04 -0.04 38 1 0.05 0.01 0.01 -0.13 -0.14 0.16 -0.03 0.02 -0.04 39 1 0.01 0.00 0.01 -0.26 -0.00 0.04 -0.08 -0.03 -0.05 40 1 0.06 0.01 0.01 -0.21 -0.10 -0.21 -0.10 -0.01 -0.00 41 1 -0.00 -0.01 -0.00 -0.07 -0.22 -0.05 -0.04 0.03 -0.00 42 1 -0.44 0.31 -0.35 -0.08 0.09 -0.11 0.07 -0.08 0.09 43 1 0.12 0.54 0.18 0.07 0.15 0.04 -0.10 -0.14 -0.03 31 32 33 A A A Frequencies -- 463.2498 484.0694 487.6010 Red. masses -- 5.9846 2.6665 1.5766 Frc consts -- 0.7567 0.3681 0.2209 IR Inten -- 0.8284 10.7100 9.2201 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.04 -0.05 -0.01 0.03 -0.01 -0.02 0.01 -0.01 2 9 0.03 0.02 0.04 0.03 -0.00 0.02 0.00 0.01 0.03 3 9 -0.04 -0.03 -0.04 -0.04 -0.01 0.01 -0.01 -0.03 -0.01 4 8 -0.00 -0.04 -0.03 -0.03 -0.00 -0.03 0.04 -0.03 0.00 5 1 0.00 -0.05 -0.13 -0.05 0.02 0.78 0.03 -0.14 0.93 6 7 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.01 7 7 0.03 -0.00 -0.02 -0.03 -0.00 0.01 0.01 0.01 -0.00 8 7 0.02 0.00 -0.00 -0.02 -0.01 0.00 0.01 0.01 -0.00 9 7 -0.10 -0.09 0.09 -0.01 -0.05 0.03 0.00 -0.00 -0.01 10 7 -0.10 -0.01 -0.07 -0.01 0.01 -0.01 0.00 0.01 0.02 11 6 -0.01 -0.00 -0.02 0.00 0.00 0.01 -0.00 -0.00 0.00 12 6 0.02 0.00 -0.01 -0.02 -0.00 -0.00 0.01 0.01 0.01 13 6 -0.01 -0.01 0.01 0.03 0.04 0.00 -0.03 -0.03 -0.00 14 6 -0.01 -0.03 0.06 0.04 -0.02 0.00 -0.01 -0.02 0.00 15 6 -0.04 -0.02 0.06 0.15 -0.04 -0.13 -0.07 0.02 0.04 16 6 0.05 0.01 -0.03 -0.08 0.00 0.05 0.05 0.01 -0.03 17 6 0.02 0.04 0.02 0.00 0.03 0.01 0.06 0.02 -0.03 18 6 -0.06 0.04 0.02 0.04 0.03 -0.06 -0.06 0.02 0.02 19 6 0.06 0.01 -0.08 -0.14 -0.01 0.11 0.06 0.02 -0.08 20 6 -0.04 -0.03 -0.03 0.12 -0.05 -0.11 -0.06 0.03 0.01 21 6 0.04 -0.00 0.11 -0.00 0.01 -0.01 0.02 0.00 -0.01 22 6 -0.11 -0.00 0.06 -0.00 0.02 0.01 0.01 0.01 -0.01 23 6 -0.11 -0.11 -0.04 0.00 -0.06 0.01 0.02 -0.01 0.00 24 6 0.04 -0.10 0.09 0.00 -0.05 0.02 0.01 -0.01 -0.01 25 6 0.25 0.13 0.06 0.01 0.03 -0.00 -0.01 -0.01 -0.02 26 6 0.03 0.08 -0.03 0.00 0.03 -0.02 -0.00 0.00 -0.02 27 6 -0.16 -0.03 -0.07 -0.01 0.00 -0.02 0.02 0.01 -0.01 28 6 0.07 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 29 6 -0.18 0.03 -0.00 -0.01 0.01 0.01 0.02 -0.01 -0.00 30 6 0.01 0.12 0.01 -0.00 0.03 -0.00 -0.00 -0.01 -0.01 31 6 0.29 -0.04 0.06 0.02 -0.03 0.02 -0.03 -0.00 0.01 32 1 -0.02 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.00 33 1 0.04 0.00 -0.01 -0.05 -0.01 -0.01 0.01 0.01 0.02 34 1 0.08 0.01 -0.11 -0.29 0.00 0.20 0.06 0.01 0.05 35 1 -0.13 0.02 0.07 0.11 0.03 -0.13 -0.19 0.00 0.13 36 1 0.14 -0.00 0.10 -0.05 0.01 -0.04 0.02 0.00 -0.03 37 1 -0.15 -0.18 -0.15 0.03 -0.09 -0.03 0.04 -0.01 0.00 38 1 -0.09 0.06 -0.14 0.00 0.03 -0.04 0.00 0.00 -0.01 39 1 -0.37 -0.09 -0.13 -0.01 -0.01 -0.03 0.04 -0.00 -0.01 40 1 -0.41 -0.03 0.02 -0.02 0.01 0.02 0.04 -0.00 -0.01 41 1 -0.14 0.11 -0.01 -0.01 0.04 0.00 0.00 0.00 -0.00 42 1 -0.03 -0.00 0.01 -0.09 0.09 -0.10 -0.02 -0.04 0.03 43 1 0.01 0.01 0.00 0.13 0.15 0.03 -0.05 -0.05 -0.01 34 35 36 A A A Frequencies -- 530.2011 539.8327 554.7602 Red. masses -- 8.9958 6.1448 5.9573 Frc consts -- 1.4899 1.0551 1.0802 IR Inten -- 9.9488 177.2664 2.6202 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.25 0.17 0.02 0.02 -0.03 -0.07 -0.04 -0.00 2 9 -0.02 0.01 -0.02 -0.05 0.04 -0.06 0.02 0.01 0.02 3 9 0.03 -0.01 0.02 0.08 -0.05 0.10 -0.00 0.03 0.00 4 8 -0.02 -0.01 0.05 0.06 -0.10 0.07 0.06 0.01 -0.02 5 1 -0.02 0.04 -0.42 0.08 -0.27 -0.03 0.09 -0.19 -0.03 6 7 0.01 0.00 0.02 -0.01 -0.00 0.01 -0.02 -0.01 -0.01 7 7 -0.02 0.00 0.02 0.02 0.01 0.00 0.04 0.00 -0.01 8 7 -0.01 -0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 9 7 0.03 -0.18 -0.05 0.01 -0.03 0.01 -0.13 0.03 -0.02 10 7 -0.08 0.10 0.22 0.02 -0.03 -0.09 -0.10 -0.02 0.03 11 6 0.01 0.01 0.02 -0.01 0.00 0.00 -0.01 -0.00 -0.01 12 6 -0.02 -0.00 0.01 0.02 0.00 0.01 0.04 0.00 -0.01 13 6 0.02 0.01 -0.02 -0.12 -0.03 -0.03 -0.14 -0.03 -0.01 14 6 0.02 -0.02 -0.06 -0.09 -0.03 -0.07 -0.13 0.05 -0.02 15 6 -0.01 0.05 -0.03 0.00 0.18 -0.11 -0.02 -0.01 -0.03 16 6 -0.00 -0.03 0.03 0.02 -0.08 0.09 0.01 -0.04 -0.01 17 6 0.00 -0.05 0.01 0.06 -0.16 0.02 -0.00 -0.01 0.04 18 6 0.03 -0.05 0.02 0.05 -0.16 0.04 0.03 -0.01 0.03 19 6 -0.01 0.10 -0.02 -0.14 0.31 -0.04 -0.02 0.00 0.05 20 6 -0.04 0.07 0.00 0.02 0.23 -0.13 0.07 -0.02 -0.04 21 6 0.03 -0.07 -0.09 0.06 -0.08 -0.03 -0.00 0.08 0.03 22 6 -0.00 -0.08 -0.07 -0.03 -0.03 -0.02 0.35 0.04 0.11 23 6 -0.03 -0.16 0.08 -0.00 -0.00 -0.02 0.10 0.01 0.03 24 6 0.01 -0.14 -0.07 -0.02 0.00 0.04 -0.16 0.01 -0.06 25 6 0.06 -0.06 -0.19 -0.02 0.03 0.08 -0.04 -0.02 -0.05 26 6 0.04 0.03 -0.18 -0.01 0.00 0.07 0.11 0.01 -0.02 27 6 0.02 0.04 -0.17 -0.02 -0.01 0.07 -0.07 -0.03 -0.04 28 6 -0.03 0.03 0.07 0.01 -0.01 -0.03 -0.14 -0.03 -0.01 29 6 0.03 -0.12 -0.10 -0.02 0.05 0.04 -0.06 -0.06 -0.03 30 6 0.06 -0.10 -0.13 -0.02 0.05 0.05 0.11 -0.01 -0.00 31 6 -0.03 0.03 0.23 0.03 -0.03 -0.07 0.23 0.12 0.07 32 1 0.02 0.01 0.02 -0.02 -0.01 -0.00 -0.03 -0.01 -0.02 33 1 -0.04 0.00 0.02 0.05 0.01 0.02 0.09 0.00 -0.00 34 1 0.08 -0.03 0.02 0.10 -0.08 0.32 -0.00 -0.04 0.00 35 1 0.01 -0.12 -0.01 -0.02 -0.41 -0.09 0.09 -0.02 -0.04 36 1 0.10 -0.08 -0.02 0.29 -0.08 -0.00 -0.28 0.09 -0.04 37 1 -0.01 -0.23 -0.03 0.07 -0.03 -0.04 0.28 0.03 0.12 38 1 0.04 0.02 -0.11 -0.02 0.00 0.04 0.30 0.05 0.03 39 1 0.06 -0.10 -0.27 -0.05 0.03 0.10 0.06 -0.03 -0.04 40 1 0.05 -0.09 -0.24 -0.04 0.04 0.10 0.07 -0.03 -0.03 41 1 0.04 -0.04 -0.09 -0.02 0.03 0.03 0.29 0.04 0.05 42 1 -0.02 0.02 -0.04 -0.14 -0.03 0.02 -0.02 -0.09 0.11 43 1 0.03 0.03 -0.01 -0.16 -0.04 -0.01 -0.30 -0.15 -0.00 37 38 39 A A A Frequencies -- 562.7053 567.4374 575.1935 Red. masses -- 5.7975 6.1176 3.2336 Frc consts -- 1.0816 1.1606 0.6303 IR Inten -- 4.7910 3.1685 9.1974 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.10 -0.02 0.02 -0.01 0.00 0.00 0.02 0.01 2 9 0.00 -0.02 -0.03 -0.01 0.01 0.02 -0.05 -0.03 0.03 3 9 0.02 -0.01 -0.02 -0.02 0.01 0.01 -0.03 0.02 -0.00 4 8 -0.07 -0.00 0.04 0.03 0.01 -0.02 -0.01 0.03 0.01 5 1 -0.11 0.22 0.19 0.05 -0.10 -0.13 -0.01 0.08 -0.22 6 7 0.03 0.01 0.03 -0.02 -0.00 -0.02 0.01 0.00 0.01 7 7 -0.07 0.00 0.03 0.04 -0.00 -0.01 -0.01 0.00 0.01 8 7 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.01 -0.12 -0.07 0.02 -0.00 0.03 0.04 -0.04 -0.03 10 7 -0.00 -0.10 -0.09 0.02 -0.09 0.09 -0.02 -0.00 -0.05 11 6 0.02 0.01 0.03 -0.01 -0.00 -0.02 0.00 0.00 0.01 12 6 -0.06 -0.01 0.02 0.03 0.00 -0.01 -0.02 -0.00 0.01 13 6 0.16 0.03 -0.02 -0.08 -0.01 0.01 0.03 0.00 -0.01 14 6 0.14 -0.04 -0.05 -0.07 0.03 0.04 0.03 0.01 -0.03 15 6 0.02 0.00 0.00 -0.02 -0.01 0.02 -0.06 -0.03 0.04 16 6 0.01 0.01 -0.01 -0.03 0.00 0.01 -0.11 0.01 0.02 17 6 -0.09 0.01 0.04 0.11 0.00 -0.07 0.25 -0.00 -0.21 18 6 -0.00 0.02 -0.01 -0.01 0.00 0.01 -0.01 0.02 0.07 19 6 0.07 0.01 -0.06 -0.04 -0.02 0.04 0.03 0.00 0.04 20 6 -0.14 0.02 0.11 0.10 -0.03 -0.08 0.06 -0.03 -0.03 21 6 -0.04 -0.10 -0.13 0.02 0.04 0.08 0.02 0.00 -0.04 22 6 0.13 -0.10 -0.04 -0.12 0.01 0.00 -0.02 -0.02 -0.05 23 6 0.03 -0.03 0.03 -0.02 -0.02 -0.00 0.01 -0.00 0.01 24 6 -0.06 -0.03 0.02 0.04 -0.01 0.01 -0.01 -0.00 0.00 25 6 -0.07 0.07 0.05 0.03 0.10 -0.07 -0.07 -0.02 0.02 26 6 0.01 0.06 0.09 -0.03 0.08 -0.08 0.01 -0.01 0.04 27 6 -0.04 -0.10 0.14 0.03 -0.16 0.06 -0.01 0.02 0.02 28 6 -0.06 -0.09 -0.01 0.06 -0.12 0.08 -0.08 -0.00 -0.03 29 6 -0.04 -0.04 0.07 0.05 -0.20 0.04 -0.02 0.04 0.01 30 6 0.01 0.10 0.05 -0.02 0.06 -0.07 0.02 0.01 0.03 31 6 0.12 0.20 -0.15 -0.12 0.42 -0.15 0.10 -0.05 0.01 32 1 0.05 0.01 0.03 -0.03 -0.00 -0.02 0.01 0.00 0.01 33 1 -0.14 0.00 0.02 0.08 -0.00 -0.01 -0.04 0.00 0.01 34 1 0.15 0.01 -0.09 -0.19 0.00 0.09 -0.44 0.01 0.17 35 1 0.09 0.05 -0.07 -0.16 -0.01 0.15 -0.43 0.03 0.48 36 1 -0.28 -0.09 -0.15 0.20 0.03 0.13 0.11 -0.01 0.01 37 1 0.10 -0.11 -0.05 -0.07 -0.03 -0.02 -0.02 -0.01 -0.00 38 1 0.14 0.09 0.01 -0.06 0.09 -0.25 0.15 0.02 0.09 39 1 0.05 -0.08 0.16 0.03 -0.32 -0.06 0.11 0.08 0.08 40 1 0.03 -0.05 0.24 -0.04 -0.24 0.15 0.11 0.06 0.04 41 1 0.11 0.16 0.10 -0.14 0.18 0.01 0.16 0.01 0.04 42 1 0.04 0.08 -0.12 -0.01 -0.04 0.06 0.05 -0.00 -0.01 43 1 0.27 0.14 -0.01 -0.14 -0.07 0.00 0.01 -0.01 -0.01 40 41 42 A A A Frequencies -- 579.0695 594.8478 624.0985 Red. masses -- 4.0933 4.4952 8.2912 Frc consts -- 0.8087 0.9372 1.9027 IR Inten -- 14.1509 12.2214 145.1966 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.04 0.01 -0.02 -0.03 -0.04 -0.00 -0.13 0.01 2 9 0.00 -0.03 0.02 -0.05 0.04 -0.03 -0.07 -0.16 -0.09 3 9 -0.02 0.04 -0.02 0.03 -0.07 0.05 -0.02 0.06 -0.06 4 8 0.02 0.04 0.01 -0.07 -0.08 -0.01 -0.05 -0.07 -0.02 5 1 0.03 -0.01 -0.06 -0.10 0.13 -0.21 -0.08 0.09 0.09 6 7 -0.00 0.00 0.01 0.02 -0.00 -0.01 0.04 0.00 0.01 7 7 -0.00 0.00 0.01 -0.02 -0.00 -0.01 -0.07 0.01 -0.00 8 7 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.00 0.00 9 7 -0.10 -0.08 -0.08 -0.07 0.09 0.04 -0.05 0.10 0.16 10 7 0.08 0.00 -0.03 0.00 0.02 0.05 -0.01 0.01 0.06 11 6 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.02 0.00 0.01 12 6 -0.00 -0.00 0.01 -0.02 0.00 -0.01 -0.07 0.00 0.00 13 6 -0.05 -0.01 -0.03 0.14 0.03 0.04 0.15 0.01 0.01 14 6 -0.04 0.04 -0.07 0.11 -0.08 0.10 0.09 -0.05 -0.03 15 6 -0.05 -0.04 -0.02 0.05 0.07 0.11 0.02 -0.06 -0.14 16 6 -0.04 -0.04 -0.03 0.00 0.11 0.11 -0.10 -0.13 -0.08 17 6 0.05 0.01 -0.04 0.12 -0.03 -0.10 -0.04 -0.05 -0.06 18 6 0.03 0.02 0.06 -0.10 -0.04 -0.08 0.15 0.05 0.22 19 6 0.04 0.01 0.05 -0.09 -0.02 -0.10 0.16 0.37 0.06 20 6 0.03 -0.04 0.01 -0.02 0.08 -0.05 -0.14 0.04 0.09 21 6 0.03 0.03 -0.05 -0.09 -0.06 0.05 -0.01 0.11 -0.01 22 6 0.24 -0.03 -0.00 0.16 0.01 0.14 -0.01 0.22 0.11 23 6 -0.01 -0.02 0.02 0.02 0.03 -0.02 0.01 -0.06 -0.01 24 6 -0.05 -0.02 -0.01 -0.04 0.03 -0.01 -0.01 -0.04 0.04 25 6 0.16 0.04 0.07 0.06 -0.00 -0.02 0.02 0.02 -0.03 26 6 -0.03 -0.00 0.04 0.02 -0.01 -0.05 0.02 0.03 -0.06 27 6 -0.01 0.00 0.04 0.00 -0.00 -0.05 0.01 -0.02 -0.05 28 6 0.20 0.04 0.03 0.06 0.02 0.02 0.02 -0.01 0.01 29 6 -0.00 0.03 0.02 0.00 -0.03 -0.02 0.01 -0.05 -0.03 30 6 -0.06 0.01 0.01 0.01 -0.02 -0.02 0.02 0.02 -0.06 31 6 -0.18 -0.07 -0.07 -0.06 0.02 0.02 -0.02 0.04 0.03 32 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.02 -0.00 0.01 33 1 -0.01 0.00 0.02 -0.06 -0.00 -0.02 -0.20 0.01 -0.00 34 1 -0.13 -0.04 -0.01 -0.09 0.10 0.22 -0.17 -0.13 -0.04 35 1 -0.04 0.05 0.16 -0.31 -0.14 0.04 0.14 0.09 0.25 36 1 -0.16 0.03 -0.05 -0.41 -0.05 -0.09 0.04 0.14 -0.21 37 1 0.17 -0.06 0.02 0.07 0.06 0.03 -0.00 -0.03 0.03 38 1 -0.41 -0.08 -0.03 -0.10 -0.04 -0.06 -0.01 0.03 -0.11 39 1 -0.37 -0.04 -0.02 -0.11 -0.05 -0.10 -0.01 -0.08 -0.10 40 1 -0.33 -0.04 -0.03 -0.11 -0.04 -0.08 -0.03 -0.05 -0.05 41 1 -0.39 -0.07 -0.07 -0.10 -0.03 -0.04 -0.03 0.04 -0.04 42 1 0.03 -0.05 0.03 -0.04 0.11 -0.09 0.02 0.07 -0.09 43 1 -0.15 -0.09 -0.02 0.35 0.20 0.04 0.28 0.12 0.01 43 44 45 A A A Frequencies -- 655.9477 666.8270 673.8686 Red. masses -- 7.0651 6.3534 2.9601 Frc consts -- 1.7910 1.6645 0.7920 IR Inten -- 34.7914 154.5787 1.7442 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.05 -0.03 -0.01 -0.07 0.06 -0.01 -0.00 0.01 2 9 -0.02 -0.04 -0.03 0.05 0.09 0.07 -0.01 -0.00 -0.01 3 9 -0.03 0.01 -0.03 0.06 -0.01 0.05 0.00 -0.00 0.01 4 8 0.00 0.04 -0.01 0.00 -0.07 0.02 -0.01 -0.02 -0.01 5 1 -0.00 0.04 0.18 0.02 -0.12 -0.28 -0.01 0.00 -0.06 6 7 -0.01 -0.00 -0.02 0.05 0.00 0.02 -0.01 0.00 0.01 7 7 0.02 -0.01 -0.01 -0.09 0.01 0.00 0.00 0.00 0.01 8 7 -0.02 0.00 0.00 0.13 -0.00 0.01 -0.01 -0.00 -0.01 9 7 0.05 -0.01 0.02 0.03 -0.05 0.04 -0.18 -0.03 -0.05 10 7 0.00 -0.04 0.03 0.01 -0.03 -0.01 -0.00 -0.01 -0.00 11 6 -0.01 -0.00 -0.01 0.02 0.00 0.01 -0.00 0.00 0.01 12 6 0.02 -0.00 -0.01 -0.09 0.01 0.01 0.01 -0.00 0.01 13 6 0.02 0.01 0.03 -0.05 -0.02 -0.05 -0.01 -0.01 -0.03 14 6 -0.00 0.01 0.05 -0.02 -0.01 -0.11 0.01 -0.01 -0.01 15 6 -0.03 -0.02 0.01 0.10 0.02 -0.08 -0.02 0.00 0.03 16 6 -0.00 -0.03 -0.03 -0.02 0.04 0.06 0.01 0.00 -0.00 17 6 -0.03 -0.00 -0.01 0.06 0.01 0.01 -0.01 -0.01 0.00 18 6 0.05 0.03 0.05 -0.10 -0.05 -0.08 0.01 -0.00 -0.00 19 6 0.02 0.09 0.05 -0.01 -0.18 -0.10 -0.01 0.02 0.01 20 6 0.03 -0.02 -0.03 -0.11 0.04 0.11 0.02 0.00 -0.03 21 6 -0.03 -0.14 0.07 0.04 0.25 -0.13 0.04 0.05 -0.00 22 6 -0.04 -0.13 0.04 -0.02 0.22 -0.10 0.10 0.02 0.01 23 6 0.02 0.02 -0.01 0.00 -0.12 0.04 -0.01 -0.02 0.00 24 6 -0.06 0.03 -0.02 -0.04 -0.09 -0.00 0.28 -0.01 0.08 25 6 0.02 -0.08 0.03 0.01 -0.02 0.01 0.00 -0.00 0.00 26 6 0.10 -0.26 -0.17 0.05 -0.07 -0.06 -0.07 -0.04 -0.04 27 6 0.05 0.03 -0.29 0.01 0.01 -0.11 0.06 0.01 -0.02 28 6 0.01 0.07 -0.03 0.02 0.02 -0.00 -0.07 -0.01 -0.02 29 6 -0.09 0.21 0.17 -0.05 0.09 0.10 0.03 0.04 0.04 30 6 -0.04 -0.08 0.31 -0.01 -0.01 0.14 -0.07 -0.01 0.03 31 6 -0.03 0.22 -0.09 -0.01 0.09 -0.06 0.01 0.03 -0.02 32 1 -0.02 0.00 -0.01 0.02 -0.01 0.01 0.00 -0.00 0.01 33 1 0.06 -0.01 -0.02 -0.29 0.03 0.01 0.02 0.00 0.02 34 1 -0.01 -0.03 -0.03 -0.09 0.04 0.09 0.05 0.00 -0.02 35 1 0.08 0.06 0.04 -0.16 -0.10 -0.06 0.00 -0.01 -0.01 36 1 -0.04 -0.15 0.18 0.26 0.27 -0.25 -0.20 0.06 -0.09 37 1 0.16 -0.01 -0.02 0.06 -0.14 0.03 -0.75 -0.01 -0.21 38 1 0.05 -0.28 -0.10 0.00 -0.08 -0.04 0.12 -0.00 -0.01 39 1 -0.02 0.07 -0.26 -0.05 0.01 -0.11 0.27 0.06 0.03 40 1 -0.11 0.21 0.09 -0.10 0.08 0.08 0.23 0.08 0.09 41 1 -0.06 -0.13 0.26 -0.05 -0.01 0.14 0.05 0.01 0.06 42 1 0.06 -0.00 0.04 -0.10 -0.00 -0.04 -0.02 -0.00 -0.03 43 1 0.02 -0.02 0.00 -0.08 0.03 0.03 0.01 0.01 -0.02 46 47 48 A A A Frequencies -- 674.9720 692.8301 698.5778 Red. masses -- 4.3937 5.5540 3.7706 Frc consts -- 1.1794 1.5708 1.0842 IR Inten -- 8.9869 26.0353 20.2056 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.02 -0.01 -0.01 -0.03 0.04 0.00 0.00 -0.01 2 9 -0.00 -0.00 0.00 -0.03 -0.03 -0.04 0.00 0.00 0.01 3 9 -0.01 0.01 0.01 -0.03 -0.00 0.03 0.00 0.00 0.00 4 8 0.01 0.01 0.01 -0.03 -0.07 -0.02 0.00 0.01 0.01 5 1 0.02 -0.06 0.07 -0.05 0.06 0.04 0.01 -0.01 0.01 6 7 0.17 -0.02 -0.02 -0.05 0.01 0.04 -0.25 0.01 -0.03 7 7 -0.17 -0.00 -0.05 -0.01 0.01 0.03 -0.25 -0.00 -0.02 8 7 0.31 -0.01 0.05 -0.05 -0.00 -0.03 0.11 -0.00 0.02 9 7 -0.01 0.01 -0.00 0.07 -0.04 -0.00 -0.01 0.01 0.01 10 7 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 -0.00 -0.01 -0.03 0.03 0.01 0.04 0.27 -0.01 0.01 12 6 -0.23 0.02 -0.05 0.04 -0.01 0.04 0.10 -0.01 -0.01 13 6 -0.00 0.01 0.05 0.10 -0.01 -0.08 -0.01 0.01 0.02 14 6 -0.05 0.02 -0.01 0.09 -0.04 -0.01 -0.02 0.01 -0.01 15 6 -0.11 0.01 0.08 -0.23 0.01 0.27 -0.00 0.00 -0.02 16 6 0.04 -0.01 -0.03 0.08 0.03 -0.02 -0.01 -0.01 -0.00 17 6 -0.03 0.00 0.02 -0.08 -0.01 0.04 0.01 0.00 -0.00 18 6 0.02 0.00 -0.01 0.07 0.02 -0.05 -0.00 -0.00 0.00 19 6 -0.03 0.01 0.03 -0.09 0.07 0.06 0.00 -0.01 -0.00 20 6 0.10 -0.02 -0.08 0.22 -0.04 -0.20 -0.00 0.00 0.00 21 6 0.00 -0.06 0.04 -0.00 0.16 -0.10 0.00 -0.03 0.01 22 6 -0.01 -0.05 0.02 -0.02 0.12 -0.09 0.00 -0.01 0.02 23 6 -0.00 0.02 -0.01 0.01 -0.06 0.01 -0.00 0.01 -0.00 24 6 0.02 0.02 0.00 -0.07 -0.05 -0.04 0.01 0.01 0.01 25 6 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 26 6 -0.01 0.00 0.00 0.03 0.01 0.01 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 28 6 -0.01 -0.00 -0.00 0.02 0.01 0.01 -0.00 -0.00 -0.00 29 6 0.01 -0.01 -0.01 -0.03 0.01 0.02 0.00 -0.00 -0.00 30 6 -0.00 -0.00 -0.02 0.02 0.00 0.04 -0.00 0.00 -0.01 31 6 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.00 0.00 0.00 32 1 -0.10 0.00 -0.04 0.11 -0.00 0.04 0.82 -0.03 0.06 33 1 -0.77 0.04 -0.11 0.13 -0.00 0.07 0.29 -0.03 -0.01 34 1 0.12 -0.01 -0.07 0.50 0.03 -0.25 -0.02 -0.01 0.00 35 1 0.04 0.00 -0.03 -0.02 0.01 0.03 0.00 -0.00 -0.00 36 1 -0.03 -0.06 0.08 -0.08 0.18 -0.26 0.01 -0.03 0.03 37 1 -0.02 0.03 -0.01 0.17 -0.07 0.05 -0.02 0.01 -0.00 38 1 0.01 0.01 0.00 -0.03 -0.00 0.02 0.00 -0.00 -0.01 39 1 0.02 0.00 0.01 -0.09 -0.00 -0.01 0.01 -0.00 -0.00 40 1 0.03 -0.01 -0.01 -0.09 -0.00 0.02 0.01 -0.00 -0.00 41 1 0.01 -0.00 -0.02 -0.02 0.01 0.04 0.00 -0.00 -0.01 42 1 0.02 -0.01 0.13 0.06 0.01 -0.14 -0.01 0.01 0.05 43 1 -0.13 -0.01 0.15 0.19 0.05 -0.10 -0.03 0.01 0.04 49 50 51 A A A Frequencies -- 731.2106 733.4547 776.7521 Red. masses -- 4.7740 2.6130 2.4050 Frc consts -- 1.5039 0.8282 0.8549 IR Inten -- 84.6768 24.0566 30.5758 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.03 0.01 -0.01 -0.01 0.00 0.00 0.01 2 9 -0.04 -0.04 -0.06 0.01 0.01 0.02 -0.00 0.00 -0.00 3 9 -0.02 -0.03 -0.03 0.01 0.01 0.01 -0.00 -0.00 -0.00 4 8 -0.02 -0.10 -0.07 0.00 0.04 0.03 -0.00 0.01 0.00 5 1 -0.01 -0.13 -0.02 0.00 0.05 -0.01 0.00 0.00 -0.02 6 7 -0.00 -0.02 -0.08 -0.00 0.01 0.03 0.00 -0.00 -0.01 7 7 -0.00 -0.02 -0.06 0.00 0.01 0.03 0.00 -0.00 -0.00 8 7 0.00 0.02 0.06 -0.00 -0.01 -0.02 -0.00 0.00 0.01 9 7 0.05 -0.11 -0.13 -0.02 0.04 0.05 -0.05 0.00 -0.01 10 7 -0.00 -0.01 -0.03 -0.02 0.00 0.01 0.01 -0.00 -0.01 11 6 0.01 -0.02 -0.07 -0.00 0.01 0.03 0.00 -0.00 -0.00 12 6 0.01 0.03 -0.06 -0.00 -0.01 0.02 0.00 0.00 -0.00 13 6 -0.02 0.01 0.22 0.02 -0.00 -0.08 0.00 0.00 0.02 14 6 -0.02 -0.02 0.17 0.01 0.01 -0.06 -0.00 -0.00 0.00 15 6 0.10 -0.01 0.03 -0.04 0.00 -0.00 -0.00 0.00 0.00 16 6 0.02 0.04 0.03 -0.01 -0.01 -0.01 -0.00 0.00 0.00 17 6 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 18 6 0.02 0.02 0.03 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 19 6 0.02 0.08 0.00 -0.01 -0.03 -0.00 -0.00 -0.00 0.00 20 6 -0.04 -0.00 0.01 0.02 -0.00 -0.01 0.00 -0.00 -0.00 21 6 -0.01 0.23 0.09 -0.01 -0.08 -0.04 -0.01 -0.01 -0.01 22 6 0.04 -0.05 -0.10 0.01 0.03 0.05 0.03 0.01 0.01 23 6 -0.08 0.02 -0.01 -0.12 -0.02 -0.03 -0.17 -0.01 -0.05 24 6 0.01 0.02 -0.06 0.01 -0.01 0.03 0.18 -0.00 0.04 25 6 0.10 0.01 0.00 0.14 0.03 0.03 -0.14 -0.03 -0.04 26 6 -0.06 0.01 0.02 -0.07 -0.02 -0.03 0.04 0.03 0.00 27 6 0.05 0.03 0.04 0.09 0.01 -0.00 -0.07 0.00 -0.02 28 6 -0.12 -0.02 -0.02 -0.16 -0.04 -0.04 0.13 0.03 0.03 29 6 0.06 0.01 0.04 0.09 0.02 0.01 -0.07 -0.02 0.00 30 6 -0.07 -0.04 0.02 -0.09 -0.01 -0.03 0.03 -0.00 0.02 31 6 0.04 -0.01 -0.02 0.04 0.02 0.02 -0.04 -0.01 -0.02 32 1 0.01 -0.00 -0.06 -0.00 0.00 0.03 -0.00 0.00 -0.00 33 1 0.02 -0.00 -0.12 -0.00 0.00 0.05 0.01 -0.00 -0.01 34 1 -0.03 0.04 0.08 0.02 -0.01 -0.04 0.01 0.00 -0.01 35 1 0.03 0.03 0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.01 36 1 0.03 0.22 0.15 0.05 -0.08 -0.06 0.07 -0.01 0.00 37 1 0.54 0.01 0.15 0.75 -0.04 0.19 0.77 -0.02 0.22 38 1 -0.19 -0.03 0.05 -0.23 -0.05 -0.07 0.30 0.08 0.08 39 1 0.14 0.06 0.07 0.22 0.02 0.02 -0.01 -0.00 -0.02 40 1 0.18 0.03 0.06 0.25 0.05 0.06 0.01 -0.00 0.01 41 1 -0.14 -0.03 0.02 -0.19 -0.03 -0.05 0.33 0.07 0.10 42 1 -0.14 0.06 0.17 0.06 -0.02 -0.07 -0.00 0.00 0.02 43 1 0.09 0.11 0.22 -0.02 -0.04 -0.09 0.00 0.00 0.02 52 53 54 A A A Frequencies -- 783.9536 785.9076 798.8512 Red. masses -- 5.9899 6.5010 3.3573 Frc consts -- 2.1690 2.3658 1.2623 IR Inten -- 22.4857 3.8441 11.0462 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.01 -0.01 -0.00 0.04 -0.00 -0.02 0.00 2 9 -0.07 -0.05 -0.11 -0.03 -0.02 -0.04 -0.01 -0.00 -0.02 3 9 -0.14 -0.13 -0.14 -0.07 -0.06 -0.06 -0.04 -0.04 -0.03 4 8 0.02 0.01 0.00 0.02 0.08 0.03 0.01 0.06 0.03 5 1 0.04 -0.08 -0.04 0.03 0.04 -0.01 0.01 0.05 0.04 6 7 -0.01 0.02 0.08 0.00 -0.01 -0.03 0.01 -0.02 -0.08 7 7 -0.02 0.04 0.03 0.01 -0.01 -0.01 0.02 -0.04 -0.04 8 7 0.08 -0.02 -0.06 -0.01 0.01 0.02 -0.06 0.02 0.07 9 7 0.01 -0.03 0.01 -0.02 0.15 0.04 -0.03 0.01 0.02 10 7 -0.01 0.02 0.04 0.04 -0.06 -0.16 -0.02 0.02 0.06 11 6 0.00 0.02 0.06 -0.00 -0.01 -0.02 -0.00 -0.03 -0.06 12 6 -0.00 -0.03 0.05 -0.00 0.01 -0.02 -0.01 0.03 -0.05 13 6 -0.14 -0.07 -0.22 -0.05 0.01 0.06 -0.02 0.05 0.21 14 6 -0.01 0.02 -0.03 -0.01 -0.01 -0.04 0.00 -0.02 -0.07 15 6 0.20 0.09 0.08 0.06 0.05 0.03 0.01 0.04 0.03 16 6 0.12 0.27 0.13 0.04 0.11 0.06 -0.01 0.08 0.05 17 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.00 -0.02 -0.01 0.01 18 6 0.08 -0.03 0.12 0.05 -0.01 0.05 0.07 -0.01 -0.01 19 6 0.07 -0.02 0.07 0.03 -0.02 0.04 0.01 -0.04 0.03 20 6 -0.00 -0.03 0.03 0.01 -0.01 0.01 0.02 -0.01 -0.00 21 6 0.02 0.03 0.02 -0.01 -0.15 -0.07 -0.02 -0.08 -0.16 22 6 -0.03 -0.02 -0.02 0.00 0.09 0.06 0.05 0.09 -0.01 23 6 -0.02 0.03 0.00 0.04 -0.14 -0.04 0.01 -0.03 0.01 24 6 -0.01 0.02 0.04 0.02 -0.08 -0.13 -0.01 -0.02 0.05 25 6 -0.02 0.02 0.04 0.07 -0.06 -0.16 -0.01 0.02 0.06 26 6 0.02 -0.07 -0.00 -0.05 0.26 -0.00 0.01 -0.10 0.00 27 6 0.01 -0.05 -0.00 -0.02 0.20 -0.00 0.02 -0.08 0.01 28 6 0.02 -0.01 -0.02 -0.05 0.03 0.09 0.01 -0.02 -0.04 29 6 -0.00 0.04 -0.04 0.01 -0.14 0.14 -0.00 0.07 -0.04 30 6 0.00 0.04 -0.05 -0.01 -0.16 0.18 -0.00 0.08 -0.06 31 6 -0.01 0.01 0.03 0.04 -0.04 -0.11 -0.01 0.02 0.04 32 1 0.02 -0.02 0.04 -0.01 0.00 -0.01 -0.02 0.01 -0.04 33 1 -0.17 0.02 0.11 0.04 -0.01 -0.04 0.18 -0.02 -0.11 34 1 0.07 0.26 0.42 0.12 0.11 0.12 0.35 0.08 -0.07 35 1 0.19 0.11 0.12 0.06 0.06 0.09 -0.15 0.04 0.23 36 1 -0.27 0.03 0.02 0.17 -0.15 -0.11 0.54 -0.09 -0.19 37 1 0.13 0.01 0.02 -0.22 -0.09 -0.04 -0.07 -0.06 -0.06 38 1 0.05 -0.06 -0.06 -0.18 0.21 0.22 0.04 -0.08 -0.10 39 1 -0.00 -0.02 0.02 -0.01 0.08 -0.10 0.01 -0.03 0.05 40 1 -0.00 0.03 -0.00 0.00 -0.13 0.01 -0.02 0.06 0.03 41 1 0.06 -0.01 -0.09 -0.18 0.06 0.34 0.02 -0.00 -0.13 42 1 -0.15 -0.07 -0.22 -0.04 0.00 0.11 -0.04 0.05 0.26 43 1 -0.12 -0.01 -0.18 -0.11 -0.02 0.08 -0.09 0.01 0.24 55 56 57 A A A Frequencies -- 837.8197 847.3993 851.8201 Red. masses -- 1.5378 1.3958 1.5137 Frc consts -- 0.6360 0.5906 0.6471 IR Inten -- 38.9035 13.5111 24.3871 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 2 9 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 0.01 3 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 -0.00 0.02 -0.03 0.00 -0.01 -0.00 -0.00 0.03 0.06 6 7 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.02 -0.00 0.00 7 7 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 7 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.02 0.00 0.00 9 7 0.00 0.01 0.00 0.01 -0.00 0.00 0.01 0.00 0.01 10 7 -0.00 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 12 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.06 0.00 -0.00 13 6 0.02 0.02 0.04 0.01 0.00 -0.00 -0.03 -0.01 0.00 14 6 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.01 15 6 -0.03 -0.00 0.04 -0.01 0.00 0.00 0.02 -0.00 -0.03 16 6 0.06 0.02 -0.03 0.01 0.00 -0.01 -0.11 -0.00 0.08 17 6 0.04 0.00 -0.03 -0.00 -0.00 0.00 0.08 0.00 -0.06 18 6 -0.12 -0.02 0.10 -0.00 -0.00 0.01 -0.06 0.01 0.04 19 6 0.01 0.01 -0.00 0.00 -0.00 0.00 0.02 0.00 -0.00 20 6 0.02 -0.02 -0.02 0.00 0.00 -0.00 0.01 -0.01 -0.01 21 6 0.02 -0.02 -0.04 -0.02 0.00 -0.01 0.05 0.00 0.02 22 6 -0.01 0.04 -0.02 0.01 0.00 0.00 -0.02 -0.01 -0.00 23 6 0.00 -0.02 -0.02 0.01 -0.00 0.02 -0.00 0.00 0.00 24 6 0.01 -0.01 -0.01 -0.04 -0.00 -0.01 -0.01 0.00 -0.00 25 6 -0.01 0.00 0.00 0.07 0.01 0.01 0.01 0.00 0.00 26 6 0.01 -0.02 0.01 -0.11 -0.02 -0.02 -0.01 0.00 -0.00 27 6 0.01 -0.02 0.01 -0.09 -0.01 -0.02 -0.01 0.00 -0.00 28 6 -0.00 -0.00 -0.01 0.05 0.01 0.01 0.00 0.00 0.00 29 6 -0.00 0.02 -0.00 0.03 0.00 0.01 0.00 -0.00 0.00 30 6 -0.00 0.02 -0.01 0.02 -0.00 0.01 0.00 -0.00 0.00 31 6 -0.00 0.00 0.01 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 32 1 0.01 0.01 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.00 33 1 0.10 -0.01 -0.02 -0.01 -0.00 0.00 0.31 -0.02 0.01 34 1 -0.39 0.01 0.24 -0.06 0.00 0.04 0.70 0.00 -0.39 35 1 0.60 -0.01 -0.58 0.03 -0.00 -0.02 0.24 0.03 -0.22 36 1 -0.07 -0.01 -0.12 0.09 -0.00 0.01 -0.29 0.01 -0.04 37 1 0.02 -0.04 -0.04 0.02 0.01 0.04 0.04 0.00 0.01 38 1 -0.03 -0.02 -0.02 0.66 0.15 0.14 0.06 0.02 0.01 39 1 -0.03 -0.01 0.02 0.60 0.12 0.13 0.06 0.01 0.01 40 1 -0.00 0.02 0.02 -0.19 -0.04 -0.05 -0.02 -0.01 -0.01 41 1 0.01 0.01 -0.02 -0.20 -0.04 -0.04 -0.02 -0.00 -0.00 42 1 0.04 0.01 0.06 0.02 0.00 -0.01 -0.04 -0.01 0.01 43 1 -0.02 -0.02 0.03 0.01 -0.00 -0.01 -0.03 0.00 0.01 58 59 60 A A A Frequencies -- 853.9347 862.2757 874.5921 Red. masses -- 1.4349 1.7644 1.5305 Frc consts -- 0.6165 0.7729 0.6898 IR Inten -- 2.3422 66.2870 21.8599 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 0.01 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 3 9 0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 -0.00 -0.01 -0.04 -0.00 -0.00 0.00 0.00 5 1 -0.00 -0.01 -0.01 0.00 -0.13 0.04 -0.00 0.00 -0.00 6 7 0.04 -0.00 0.01 0.01 0.01 0.02 -0.00 -0.00 -0.00 7 7 0.01 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 7 0.04 -0.00 0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 -0.02 -0.03 -0.02 0.01 0.00 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 11 6 -0.01 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 12 6 -0.17 0.00 -0.01 -0.03 -0.02 0.01 0.00 0.00 -0.00 13 6 0.00 0.00 -0.01 0.09 0.02 -0.06 0.00 0.00 0.00 14 6 -0.00 0.00 -0.01 -0.06 0.02 0.03 0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.01 -0.02 0.03 -0.03 -0.00 0.00 -0.00 16 6 0.04 0.00 -0.03 -0.02 0.02 0.01 0.00 0.00 -0.00 17 6 -0.03 -0.00 0.03 0.02 -0.00 -0.02 -0.00 -0.00 -0.00 18 6 0.03 -0.00 -0.02 -0.02 -0.02 0.05 0.00 -0.00 0.00 19 6 -0.01 -0.00 0.00 0.01 -0.03 0.01 0.00 -0.00 0.00 20 6 -0.01 0.01 0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 21 6 0.01 0.00 0.01 -0.15 0.04 -0.01 0.01 -0.00 -0.00 22 6 -0.01 -0.00 0.00 0.06 -0.03 0.02 -0.01 0.00 0.00 23 6 -0.00 0.00 0.00 0.00 0.03 0.03 0.02 -0.01 0.02 24 6 -0.00 0.00 0.00 0.00 0.01 0.02 -0.06 -0.00 -0.02 25 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.10 0.02 0.02 26 6 -0.00 0.00 -0.00 0.01 0.02 -0.00 -0.02 -0.00 -0.01 27 6 -0.00 0.00 -0.00 0.01 0.02 -0.01 -0.01 0.00 -0.00 28 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 0.01 0.02 29 6 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.11 -0.03 -0.02 30 6 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.09 -0.02 -0.02 31 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.01 -0.01 32 1 0.10 -0.01 0.00 0.03 -0.00 0.01 -0.00 0.00 -0.00 33 1 0.91 -0.07 0.04 0.13 -0.02 0.03 -0.01 0.00 -0.00 34 1 -0.24 0.00 0.14 0.17 0.03 -0.05 -0.00 0.00 0.00 35 1 -0.15 -0.01 0.14 0.22 0.02 -0.15 0.00 -0.00 -0.00 36 1 -0.06 0.01 0.00 0.80 -0.00 0.25 -0.02 -0.00 -0.02 37 1 0.01 0.01 0.01 -0.10 0.05 0.02 -0.06 -0.00 0.00 38 1 0.00 0.00 0.00 -0.07 -0.00 -0.01 0.07 0.02 0.02 39 1 0.00 0.00 -0.00 -0.07 -0.01 -0.04 0.08 0.02 0.01 40 1 0.00 -0.00 -0.00 0.05 -0.01 -0.01 0.73 0.14 0.16 41 1 0.00 -0.00 0.00 0.03 -0.01 0.02 0.58 0.10 0.12 42 1 0.01 -0.00 -0.01 0.17 0.01 -0.11 0.00 0.00 0.01 43 1 -0.01 -0.00 0.00 0.09 -0.01 -0.10 -0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 888.1614 904.5724 906.4713 Red. masses -- 4.4483 1.3985 5.3062 Frc consts -- 2.0674 0.6742 2.5689 IR Inten -- 93.4606 5.5008 19.2624 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.04 -0.00 0.00 0.00 0.03 -0.01 -0.13 2 9 -0.05 -0.04 -0.06 0.00 0.00 0.00 -0.01 -0.01 -0.02 3 9 0.06 0.05 0.05 -0.00 -0.00 -0.00 0.01 0.01 0.01 4 8 0.05 0.18 -0.02 -0.00 -0.00 0.00 0.02 0.08 0.01 5 1 0.06 0.13 -0.01 -0.00 0.00 -0.00 0.02 0.13 -0.03 6 7 0.00 -0.01 0.03 0.04 -0.01 -0.00 0.00 -0.01 -0.02 7 7 -0.00 0.05 -0.01 0.03 -0.00 0.00 0.01 0.01 -0.01 8 7 0.06 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 9 7 -0.01 0.02 -0.02 0.00 0.00 -0.00 -0.01 -0.15 0.05 10 7 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.02 11 6 -0.01 0.01 0.01 -0.18 0.01 -0.01 -0.01 -0.01 -0.01 12 6 -0.03 0.01 0.01 0.02 -0.00 -0.00 0.01 0.02 -0.01 13 6 -0.15 -0.15 -0.07 0.00 0.01 0.00 -0.08 -0.06 0.05 14 6 0.06 -0.09 0.12 0.00 0.00 0.00 0.07 -0.06 -0.05 15 6 0.11 -0.13 0.12 -0.00 0.00 -0.00 0.01 -0.03 0.06 16 6 0.03 -0.10 0.07 -0.00 0.00 -0.00 0.03 -0.01 0.01 17 6 0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 18 6 -0.09 0.11 -0.08 0.00 -0.00 0.00 -0.04 0.02 -0.00 19 6 -0.01 0.12 -0.05 0.00 -0.00 0.00 -0.00 0.03 -0.01 20 6 -0.03 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 21 6 -0.13 -0.02 -0.04 0.00 -0.00 0.00 0.03 0.03 -0.10 22 6 0.05 0.02 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.02 23 6 0.03 -0.03 -0.08 0.00 -0.00 -0.00 -0.08 0.14 0.29 24 6 0.01 -0.01 -0.05 0.00 -0.00 -0.00 -0.06 0.06 0.21 25 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.04 0.03 0.07 26 6 -0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.08 -0.05 27 6 -0.00 -0.03 0.03 -0.00 -0.00 0.00 0.02 0.11 -0.14 28 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.02 0.01 0.02 29 6 -0.01 0.04 0.00 -0.00 0.00 0.00 0.04 -0.17 -0.01 30 6 -0.01 0.03 -0.01 -0.00 0.00 -0.00 0.02 -0.11 0.03 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 32 1 0.06 -0.05 -0.01 0.97 -0.05 0.07 0.06 -0.02 -0.01 33 1 0.07 0.02 0.06 -0.12 0.01 -0.01 -0.03 0.03 -0.01 34 1 0.01 -0.10 -0.10 0.00 0.00 -0.00 -0.11 -0.02 0.05 35 1 -0.06 0.03 -0.19 -0.00 -0.00 0.01 0.10 0.00 -0.15 36 1 0.58 -0.04 0.01 -0.01 -0.00 0.00 0.05 0.05 -0.26 37 1 -0.02 -0.06 -0.14 0.00 -0.00 -0.00 -0.11 0.26 0.44 38 1 0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.05 0.08 0.00 39 1 0.01 0.00 0.06 0.00 -0.00 0.00 -0.04 -0.00 -0.24 40 1 0.02 0.05 0.05 -0.00 0.00 0.00 0.02 -0.16 -0.16 41 1 0.02 0.03 -0.01 0.00 0.00 -0.00 -0.01 -0.12 0.03 42 1 -0.44 -0.05 -0.17 0.01 0.00 0.01 -0.27 -0.00 0.03 43 1 0.10 0.11 -0.01 -0.00 -0.00 -0.00 0.00 0.07 0.12 64 65 66 A A A Frequencies -- 939.3132 945.2393 972.7121 Red. masses -- 4.0669 4.1428 1.3415 Frc consts -- 2.1142 2.1809 0.7478 IR Inten -- 196.3463 9.0570 1.5745 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.02 -0.05 0.02 0.02 -0.07 0.00 0.00 -0.01 2 9 0.04 0.03 0.05 -0.04 -0.03 -0.05 -0.00 -0.00 -0.00 3 9 -0.03 -0.03 -0.03 0.02 0.02 0.02 -0.00 -0.00 -0.00 4 8 0.03 0.08 -0.01 -0.03 -0.08 -0.00 -0.00 -0.00 -0.00 5 1 0.05 -0.03 -0.09 -0.04 -0.02 0.02 -0.00 0.00 -0.00 6 7 0.00 -0.01 0.01 -0.00 0.02 0.00 -0.00 0.00 0.00 7 7 0.00 0.06 -0.02 -0.00 -0.05 0.02 0.00 -0.00 -0.00 8 7 0.01 -0.02 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 9 7 0.02 0.12 -0.07 0.01 0.14 -0.05 -0.00 0.01 -0.00 10 7 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 12 6 -0.01 0.03 0.01 0.00 -0.04 -0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.17 0.02 -0.01 0.16 -0.04 -0.00 0.00 -0.00 14 6 0.03 -0.08 0.12 -0.03 0.07 -0.05 0.00 0.00 0.00 15 6 -0.10 0.09 -0.10 0.09 -0.08 0.08 0.00 0.00 0.00 16 6 -0.05 0.03 -0.08 0.05 -0.06 0.09 0.00 -0.00 0.00 17 6 -0.02 -0.01 -0.02 0.03 0.00 0.03 0.00 -0.00 0.00 18 6 0.05 -0.08 0.07 -0.05 0.10 -0.06 -0.00 0.00 -0.00 19 6 -0.00 -0.05 0.02 0.00 0.06 -0.02 0.00 0.00 0.00 20 6 0.03 0.07 -0.00 -0.01 -0.04 0.01 0.00 0.00 0.00 21 6 -0.01 0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 23 6 -0.06 -0.15 0.21 -0.07 -0.17 0.26 -0.01 -0.01 0.02 24 6 0.03 -0.03 -0.10 0.03 -0.02 -0.08 0.01 0.00 0.00 25 6 0.01 -0.02 -0.05 0.00 -0.01 -0.04 -0.02 -0.00 -0.00 26 6 -0.00 -0.04 0.02 -0.01 -0.03 0.01 0.11 0.02 0.02 27 6 0.01 -0.05 0.06 0.02 -0.04 0.05 -0.12 -0.03 -0.03 28 6 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 0.02 0.00 0.00 29 6 -0.01 0.07 0.00 -0.01 0.06 0.00 0.00 0.00 0.00 30 6 -0.00 0.03 -0.01 -0.00 0.02 -0.01 -0.00 0.00 -0.00 31 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.00 32 1 0.00 -0.06 -0.03 -0.02 0.05 0.02 -0.00 -0.00 -0.00 33 1 0.01 0.06 0.06 -0.01 -0.06 -0.05 -0.00 -0.00 -0.00 34 1 -0.05 0.03 -0.07 0.05 -0.07 0.08 -0.00 -0.00 0.00 35 1 0.12 -0.03 0.05 -0.08 0.07 -0.06 0.00 0.00 -0.00 36 1 -0.08 0.02 -0.01 0.06 -0.01 0.09 0.01 0.00 0.00 37 1 -0.09 -0.02 0.41 -0.11 -0.02 0.48 -0.04 -0.01 0.02 38 1 0.01 -0.04 0.05 0.03 -0.03 0.06 -0.62 -0.14 -0.11 39 1 -0.11 -0.03 0.07 -0.13 -0.03 0.04 0.72 0.14 0.15 40 1 -0.05 0.07 0.05 -0.03 0.05 0.03 0.02 0.01 0.01 41 1 -0.00 0.03 -0.02 -0.00 0.02 -0.01 -0.02 -0.00 -0.01 42 1 -0.41 0.00 -0.25 0.39 -0.01 0.21 0.00 -0.00 0.00 43 1 0.40 0.26 0.13 -0.36 -0.24 -0.15 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 976.9636 1001.7802 1003.6605 Red. masses -- 6.7750 1.3346 2.9433 Frc consts -- 3.8099 0.7892 1.7468 IR Inten -- 11.4979 0.7533 61.6046 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.03 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.01 0.02 0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.01 5 1 0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.09 0.54 0.01 6 7 -0.01 0.36 0.30 0.00 0.00 -0.00 0.00 0.01 -0.00 7 7 0.01 -0.16 -0.19 -0.00 -0.00 0.00 -0.00 -0.08 0.03 8 7 -0.01 -0.14 0.02 0.00 0.00 -0.00 0.04 0.03 -0.00 9 7 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.02 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.02 0.13 -0.30 -0.00 0.00 0.00 -0.00 0.01 0.00 12 6 -0.01 -0.14 0.16 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 13 6 -0.00 -0.03 0.05 -0.00 0.00 -0.00 -0.18 0.12 -0.06 14 6 -0.01 -0.01 0.01 0.01 -0.00 0.01 0.22 -0.07 0.17 15 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.04 -0.05 16 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.04 0.01 -0.06 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 18 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.03 -0.05 0.04 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 20 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.05 -0.01 21 6 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.05 0.00 -0.02 22 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 0.02 0.01 23 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 24 6 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 25 6 -0.00 0.00 0.00 0.03 0.01 0.01 0.00 -0.00 -0.01 26 6 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.00 -0.00 -0.00 0.10 0.02 0.02 -0.01 0.01 0.00 30 6 -0.00 -0.00 0.00 -0.12 -0.03 -0.02 0.01 0.00 0.00 31 6 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 32 1 0.09 -0.11 -0.45 -0.00 0.00 0.00 -0.03 0.09 0.05 33 1 -0.05 -0.41 -0.34 0.00 -0.00 -0.00 0.01 -0.05 -0.05 34 1 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.09 0.01 -0.12 35 1 0.00 -0.01 -0.00 0.00 0.00 0.00 0.07 -0.03 0.02 36 1 -0.04 -0.00 -0.06 0.01 -0.00 -0.01 0.12 0.01 -0.15 37 1 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.02 -0.00 38 1 0.01 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 39 1 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 -0.61 -0.11 -0.13 0.04 0.01 0.01 41 1 0.00 -0.00 -0.00 0.73 0.11 0.14 -0.05 -0.01 -0.01 42 1 -0.03 -0.01 -0.02 0.01 -0.00 0.01 0.16 -0.06 0.36 43 1 -0.01 0.02 0.12 -0.01 -0.01 -0.01 -0.35 -0.26 -0.31 70 71 72 A A A Frequencies -- 1035.4240 1039.7163 1042.2945 Red. masses -- 3.3214 2.9071 3.1270 Frc consts -- 2.0980 1.8516 2.0015 IR Inten -- 287.2836 3.7481 34.6986 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 2 9 0.03 0.03 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.05 0.04 0.04 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 8 0.01 0.00 0.00 0.00 0.01 0.00 0.01 -0.13 0.00 5 1 -0.01 0.07 0.16 0.00 -0.02 0.01 -0.09 0.44 0.03 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 7 7 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.09 -0.03 8 7 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.04 0.01 9 7 -0.01 0.03 0.01 -0.00 -0.03 0.02 -0.01 0.07 0.04 10 7 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 12 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.10 -0.09 0.06 14 6 0.02 0.01 -0.10 -0.01 -0.01 -0.01 0.22 0.15 -0.18 15 6 0.06 -0.16 0.08 0.01 -0.02 0.01 -0.03 0.04 0.02 16 6 -0.07 0.23 -0.08 -0.00 0.02 -0.00 0.01 -0.05 -0.00 17 6 -0.04 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.01 0.00 18 6 0.03 -0.21 0.05 0.00 -0.02 0.00 -0.02 0.04 -0.00 19 6 -0.02 0.11 -0.04 -0.00 0.01 -0.00 0.00 -0.04 0.01 20 6 -0.04 -0.10 -0.02 -0.00 -0.01 -0.00 0.03 0.03 0.00 21 6 -0.02 0.03 0.04 0.00 -0.00 0.00 -0.06 0.05 0.02 22 6 0.00 -0.04 0.00 -0.00 0.01 0.01 0.01 -0.08 0.01 23 6 -0.00 -0.03 0.02 -0.00 0.04 0.00 0.01 -0.03 -0.02 24 6 0.00 0.02 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 25 6 -0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.00 0.00 0.01 26 6 0.00 -0.02 0.00 -0.03 0.19 -0.05 -0.00 0.02 -0.01 27 6 -0.00 0.01 -0.00 0.01 -0.18 0.10 0.00 -0.01 0.00 28 6 -0.00 0.00 0.00 0.01 -0.01 -0.04 0.00 -0.00 -0.00 29 6 0.00 -0.02 0.00 -0.03 0.20 -0.05 0.00 0.01 -0.01 30 6 -0.00 0.01 -0.01 0.02 -0.17 0.10 -0.00 -0.01 0.01 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 32 1 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.13 -0.08 33 1 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.03 -0.02 -0.02 34 1 -0.14 0.24 -0.46 -0.01 0.02 -0.03 -0.04 -0.05 0.11 35 1 -0.11 -0.62 -0.12 -0.01 -0.05 -0.01 0.12 0.15 -0.05 36 1 0.08 0.01 0.20 0.00 0.00 -0.03 0.12 -0.00 0.53 37 1 -0.01 -0.03 0.02 -0.01 0.08 0.05 0.02 -0.09 -0.11 38 1 -0.01 -0.02 0.04 0.02 0.24 -0.39 0.01 0.03 -0.06 39 1 -0.01 0.04 0.01 0.11 -0.42 -0.08 0.01 -0.03 -0.01 40 1 -0.01 -0.02 0.02 0.05 0.26 -0.36 0.00 0.01 -0.04 41 1 -0.00 0.05 0.02 0.07 -0.44 -0.10 0.01 -0.03 -0.00 42 1 -0.03 0.01 0.02 0.00 0.00 0.01 -0.23 -0.02 -0.10 43 1 -0.07 -0.02 0.04 -0.00 -0.01 -0.00 -0.11 0.15 0.33 73 74 75 A A A Frequencies -- 1052.6634 1101.8854 1154.4302 Red. masses -- 4.2600 2.0298 1.3670 Frc consts -- 2.7812 1.4521 1.0734 IR Inten -- 40.7337 18.1306 9.5441 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 5 1 -0.01 0.02 -0.01 -0.01 0.07 0.01 0.00 -0.02 -0.00 6 7 -0.01 -0.05 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.02 0.37 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 -0.06 -0.04 -0.01 -0.00 0.00 0.00 0.00 -0.00 9 7 0.00 -0.03 -0.01 -0.01 -0.12 0.05 0.00 0.03 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 11 6 -0.00 0.03 0.09 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.00 -0.29 -0.05 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 0.00 0.08 0.05 -0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 -0.02 -0.01 0.08 0.02 0.02 -0.06 -0.00 -0.00 0.01 15 6 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 16 6 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.03 -0.03 -0.02 -0.01 -0.02 0.02 0.00 0.01 -0.01 22 6 -0.00 0.04 -0.01 -0.02 0.05 0.06 0.00 -0.02 -0.02 23 6 -0.00 0.01 0.00 0.01 0.10 -0.04 0.00 -0.01 -0.01 24 6 0.00 -0.01 0.00 0.02 -0.06 -0.08 -0.01 -0.01 0.01 25 6 -0.00 -0.00 -0.00 0.04 -0.07 -0.13 -0.00 -0.04 0.05 26 6 0.00 -0.00 0.00 0.00 -0.03 0.01 -0.02 0.06 0.05 27 6 0.00 -0.00 -0.00 -0.01 -0.02 0.04 0.01 0.02 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.04 0.02 29 6 -0.00 0.00 0.00 -0.02 0.07 0.04 -0.02 0.04 0.04 30 6 0.00 0.00 -0.00 -0.00 0.05 -0.04 0.02 0.00 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 32 1 -0.02 -0.45 -0.18 0.00 -0.01 -0.01 -0.00 0.00 0.00 33 1 -0.04 -0.47 -0.34 0.00 0.02 0.01 -0.00 -0.00 -0.00 34 1 0.00 0.01 -0.04 -0.00 0.00 0.01 -0.00 0.00 -0.01 35 1 -0.03 -0.03 0.02 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 36 1 -0.03 -0.01 -0.22 0.01 -0.02 0.02 -0.00 0.00 0.02 37 1 -0.01 0.04 0.04 -0.15 0.59 0.58 -0.00 -0.02 -0.03 38 1 -0.00 -0.00 0.01 -0.07 -0.08 0.31 -0.07 0.02 0.38 39 1 0.00 -0.00 -0.00 -0.00 -0.02 0.04 0.13 -0.32 -0.35 40 1 0.00 0.00 0.01 -0.06 0.04 0.22 -0.10 -0.02 0.48 41 1 -0.00 -0.00 -0.00 -0.02 0.14 0.02 0.14 -0.41 -0.38 42 1 0.18 0.01 0.15 -0.02 -0.00 -0.03 -0.00 -0.00 0.00 43 1 -0.20 -0.04 0.11 -0.03 0.02 0.06 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1174.4996 1182.8161 1206.1321 Red. masses -- 1.6860 1.8814 1.6872 Frc consts -- 1.3703 1.5508 1.4462 IR Inten -- 27.5522 16.4705 73.6462 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.04 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.04 4 8 0.00 0.05 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 5 1 0.03 -0.12 -0.02 0.01 -0.03 -0.00 -0.00 0.01 -0.01 6 7 0.00 0.01 0.02 -0.00 -0.10 -0.01 -0.00 0.00 0.00 7 7 0.00 -0.03 0.03 0.00 0.00 -0.02 -0.00 0.00 -0.00 8 7 0.00 0.10 -0.03 0.00 -0.00 -0.07 -0.00 -0.01 0.01 9 7 -0.01 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.01 -0.03 0.04 0.01 0.17 -0.07 0.00 -0.00 0.00 12 6 -0.00 -0.08 -0.03 -0.01 -0.14 0.06 0.00 0.01 -0.00 13 6 0.02 0.02 0.01 0.00 0.01 0.05 0.00 -0.00 -0.00 14 6 0.01 -0.10 -0.11 0.01 -0.01 -0.02 -0.00 0.01 0.00 15 6 -0.02 0.00 -0.01 -0.00 0.00 0.00 0.02 -0.04 0.02 16 6 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.03 0.01 17 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.05 -0.07 -0.07 18 6 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.03 -0.04 0.04 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.00 -0.05 20 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.10 -0.04 -0.11 21 6 -0.01 0.06 0.03 -0.00 0.01 0.00 -0.00 -0.00 0.01 22 6 0.00 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 23 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 24 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.01 -0.01 0.05 0.02 0.64 0.17 -0.00 -0.02 -0.01 33 1 -0.01 -0.25 -0.34 -0.02 0.15 0.63 0.00 0.01 -0.00 34 1 0.08 -0.01 0.17 0.01 -0.00 0.03 0.12 0.02 0.19 35 1 0.03 0.09 0.02 0.02 0.05 0.01 0.34 0.78 0.36 36 1 -0.02 0.04 0.29 -0.01 0.00 0.05 0.04 0.02 -0.16 37 1 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 38 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.04 39 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.03 -0.02 40 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.01 -0.02 41 1 -0.01 0.03 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 42 1 -0.39 0.05 0.51 -0.11 0.02 0.18 0.02 0.00 -0.05 43 1 0.30 -0.06 -0.34 0.02 0.01 0.04 -0.06 -0.02 0.03 79 80 81 A A A Frequencies -- 1213.6686 1216.0505 1242.1379 Red. masses -- 1.4613 1.2530 1.5292 Frc consts -- 1.2682 1.0917 1.3902 IR Inten -- 26.8860 1.3447 3.3752 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.01 0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 5 1 -0.02 0.16 -0.07 -0.00 0.03 -0.01 0.01 -0.02 0.00 6 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.09 -0.06 7 7 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.08 8 7 -0.00 -0.02 0.01 -0.00 -0.00 0.00 0.01 -0.04 -0.07 9 7 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 10 7 0.00 -0.00 -0.01 -0.01 0.01 0.03 0.00 -0.00 -0.01 11 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.03 -0.02 12 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.04 14 6 0.01 -0.01 0.02 0.00 -0.00 -0.00 0.00 -0.07 -0.03 15 6 -0.07 -0.02 -0.08 -0.01 -0.01 -0.01 0.00 -0.00 0.00 16 6 0.01 0.05 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 17 6 -0.03 -0.01 -0.04 -0.01 -0.01 -0.01 0.00 -0.00 0.00 18 6 -0.02 0.03 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.03 0.04 0.03 0.00 0.01 0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.11 0.01 -0.00 -0.02 -0.00 0.01 0.02 0.01 21 6 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.03 0.02 22 6 -0.00 -0.02 0.01 -0.00 0.01 0.00 -0.00 -0.02 0.01 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 24 6 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.00 0.01 0.00 25 6 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.03 26 6 -0.00 -0.01 0.01 0.00 0.03 -0.04 0.00 -0.01 -0.01 27 6 0.00 -0.01 -0.00 -0.01 0.03 0.01 -0.00 0.00 0.02 28 6 -0.00 0.01 0.02 0.03 -0.04 -0.10 -0.01 0.01 0.02 29 6 -0.00 0.01 -0.00 -0.00 -0.02 0.03 -0.00 0.01 0.01 30 6 -0.00 0.01 -0.00 0.01 -0.05 0.01 0.00 -0.00 -0.02 31 6 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 32 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.59 -0.33 33 1 -0.00 0.03 0.05 -0.00 0.00 0.01 -0.01 0.29 0.60 34 1 0.43 0.03 0.75 0.07 0.01 0.12 -0.02 -0.00 -0.02 35 1 -0.17 -0.28 -0.13 -0.01 -0.01 -0.01 0.02 0.03 0.01 36 1 0.02 0.02 -0.10 0.00 -0.00 -0.00 0.01 0.03 0.01 37 1 0.01 -0.03 -0.04 -0.01 0.05 0.07 0.03 -0.08 -0.11 38 1 -0.01 -0.02 0.08 0.05 0.08 -0.38 0.01 -0.01 -0.01 39 1 0.03 -0.08 -0.06 -0.17 0.48 0.35 -0.01 0.01 0.03 40 1 0.01 0.02 -0.07 -0.09 -0.11 0.52 -0.01 0.01 0.05 41 1 -0.02 0.05 0.03 0.09 -0.30 -0.18 0.01 -0.01 -0.03 42 1 0.05 -0.01 -0.06 0.00 -0.00 -0.01 0.02 0.02 0.11 43 1 -0.04 -0.00 0.04 -0.01 -0.00 0.01 -0.07 -0.03 0.03 82 83 84 A A A Frequencies -- 1245.8627 1252.3400 1275.5163 Red. masses -- 3.0464 1.8653 3.5094 Frc consts -- 2.7860 1.7236 3.3640 IR Inten -- 23.1422 10.0613 44.7016 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.02 -0.01 2 9 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 4 8 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.06 -0.01 5 1 -0.00 0.04 0.00 0.00 -0.06 -0.01 -0.01 -0.10 -0.02 6 7 -0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 0.04 0.00 7 7 0.00 0.00 -0.02 -0.00 -0.01 0.02 -0.00 -0.04 0.04 8 7 -0.00 0.00 0.02 0.01 0.01 -0.03 0.02 0.07 -0.07 9 7 -0.00 -0.02 0.00 0.01 0.00 -0.02 0.02 -0.11 -0.07 10 7 0.03 -0.04 -0.11 0.01 -0.01 -0.02 -0.00 0.00 0.01 11 6 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.02 12 6 0.00 0.01 0.00 -0.00 -0.02 -0.01 -0.00 -0.06 -0.02 13 6 0.00 -0.01 -0.01 -0.01 -0.00 0.01 -0.02 -0.05 0.03 14 6 -0.00 0.00 -0.02 0.01 0.04 0.03 0.02 0.22 0.06 15 6 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.01 16 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.02 17 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.02 -0.02 -0.02 18 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 20 6 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.06 -0.01 21 6 -0.00 -0.00 0.01 -0.00 -0.04 -0.01 -0.01 -0.16 0.01 22 6 -0.01 0.01 0.02 0.01 0.06 -0.04 0.00 0.25 0.00 23 6 -0.01 0.03 0.05 0.03 -0.08 -0.09 -0.02 0.00 0.08 24 6 0.00 0.02 -0.00 0.01 -0.04 -0.04 0.00 0.10 -0.00 25 6 0.01 -0.01 -0.07 -0.05 0.07 0.16 0.00 0.03 -0.07 26 6 0.04 -0.10 -0.08 0.00 -0.01 -0.00 -0.00 -0.01 0.02 27 6 -0.03 0.03 0.09 0.00 0.02 -0.03 0.00 -0.02 0.00 28 6 -0.09 0.12 0.29 -0.02 0.02 0.06 0.01 0.01 -0.03 29 6 -0.02 0.03 0.09 0.01 -0.05 -0.01 -0.00 0.00 0.01 30 6 0.03 0.01 -0.12 -0.01 0.02 0.02 0.01 -0.03 -0.00 31 6 0.01 -0.02 -0.04 0.00 -0.00 -0.01 -0.00 -0.00 0.00 32 1 0.00 0.15 0.08 -0.00 -0.15 -0.08 -0.01 -0.12 -0.03 33 1 0.00 -0.07 -0.14 0.00 0.05 0.13 0.01 -0.01 0.07 34 1 -0.00 -0.00 -0.01 0.05 0.00 0.08 0.06 0.01 0.08 35 1 0.00 0.01 0.00 -0.01 0.01 0.01 -0.02 -0.04 -0.01 36 1 0.01 0.00 -0.05 -0.07 -0.07 0.26 -0.10 -0.20 0.30 37 1 0.06 -0.15 -0.19 -0.14 0.41 0.55 0.08 -0.33 -0.35 38 1 0.11 -0.04 -0.54 0.04 0.03 -0.31 -0.04 -0.04 0.26 39 1 -0.02 0.02 0.10 0.04 -0.06 -0.10 -0.01 0.01 0.03 40 1 -0.01 0.05 0.02 0.07 -0.01 -0.30 -0.01 -0.00 0.06 41 1 0.16 -0.39 -0.44 0.06 -0.21 -0.15 0.01 -0.06 -0.02 42 1 0.01 -0.00 -0.04 -0.07 0.01 0.07 -0.34 0.02 0.20 43 1 -0.01 0.01 0.02 0.07 0.00 -0.06 0.30 0.05 -0.17 85 86 87 A A A Frequencies -- 1280.6848 1300.3692 1315.2388 Red. masses -- 2.9178 2.9649 2.0919 Frc consts -- 2.8196 2.9539 2.1320 IR Inten -- 41.4881 168.0428 19.3073 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.04 0.04 0.05 -0.04 -0.04 -0.05 0.03 0.03 0.03 3 9 -0.04 -0.03 -0.04 0.02 0.02 0.02 -0.03 -0.02 -0.03 4 8 0.01 0.05 0.00 0.06 -0.00 0.01 0.05 -0.04 0.00 5 1 -0.00 0.11 -0.00 -0.08 0.81 0.05 -0.07 0.64 0.05 6 7 -0.00 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 7 7 0.00 0.03 -0.03 0.00 0.01 -0.00 -0.00 -0.02 0.01 8 7 -0.02 -0.06 0.05 -0.01 -0.01 -0.00 0.01 0.05 -0.05 9 7 0.01 -0.06 -0.03 0.01 -0.07 -0.05 0.00 0.00 -0.00 10 7 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.02 0.02 12 6 0.00 0.05 0.02 -0.00 0.01 0.01 -0.00 -0.04 -0.01 13 6 0.01 0.04 -0.03 0.04 -0.00 0.00 -0.00 -0.03 0.04 14 6 -0.02 -0.17 -0.06 -0.09 -0.11 -0.08 -0.12 0.06 -0.02 15 6 0.04 -0.04 0.05 -0.05 -0.01 -0.06 0.05 0.01 0.06 16 6 -0.02 -0.03 -0.03 0.05 0.02 0.06 -0.02 -0.03 -0.03 17 6 -0.07 -0.09 -0.09 0.07 0.11 0.09 -0.05 -0.08 -0.06 18 6 -0.06 -0.03 -0.07 0.04 -0.00 0.05 -0.04 -0.01 -0.06 19 6 0.00 0.08 -0.01 -0.00 -0.08 0.00 0.01 0.05 0.01 20 6 0.11 0.08 0.12 -0.09 0.01 -0.10 0.09 0.03 0.10 21 6 -0.02 -0.02 0.05 -0.03 -0.00 0.11 0.01 0.01 0.03 22 6 0.01 0.14 -0.02 -0.02 0.08 0.06 -0.01 -0.06 0.03 23 6 -0.01 -0.01 0.02 0.00 -0.07 -0.00 0.00 -0.02 -0.01 24 6 0.01 0.04 -0.02 0.02 0.10 -0.07 0.01 0.01 -0.02 25 6 -0.01 0.03 -0.00 -0.02 0.09 0.02 -0.01 0.02 0.01 26 6 -0.00 -0.00 0.02 -0.00 -0.01 0.03 -0.00 -0.00 0.00 27 6 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.00 -0.00 -0.01 28 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.00 -0.00 29 6 0.00 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.00 30 6 -0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.10 0.04 0.00 0.03 0.02 -0.00 0.01 0.04 33 1 -0.01 0.01 -0.07 -0.01 -0.00 -0.01 0.00 -0.03 0.01 34 1 0.07 -0.04 0.12 -0.05 0.03 -0.06 -0.04 -0.03 -0.05 35 1 0.03 0.23 0.04 0.03 -0.04 0.05 -0.03 0.08 -0.02 36 1 -0.16 -0.10 0.69 0.03 0.01 0.02 0.15 0.08 -0.59 37 1 0.02 -0.11 -0.10 -0.00 -0.07 0.01 -0.01 0.03 0.05 38 1 -0.02 -0.02 0.12 -0.03 -0.04 0.19 -0.00 -0.00 0.02 39 1 0.01 -0.02 -0.02 -0.01 0.02 0.01 -0.00 0.01 0.00 40 1 0.01 -0.01 -0.04 0.03 -0.01 -0.15 0.01 0.00 -0.05 41 1 0.01 -0.05 -0.02 0.06 -0.22 -0.13 0.01 -0.05 -0.03 42 1 0.30 -0.02 -0.17 0.03 0.01 -0.06 -0.03 -0.01 -0.01 43 1 -0.22 -0.03 0.11 -0.01 -0.04 0.01 0.28 0.07 -0.10 88 89 90 A A A Frequencies -- 1330.3906 1333.3463 1345.1992 Red. masses -- 1.8312 1.7878 2.4188 Frc consts -- 1.9096 1.8727 2.5788 IR Inten -- 20.9803 12.9009 9.4046 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 9 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 4 8 0.03 -0.02 -0.00 -0.02 0.01 0.00 -0.03 0.02 0.01 5 1 -0.04 0.38 0.02 0.03 -0.26 -0.01 0.04 -0.33 -0.02 6 7 -0.00 -0.09 0.00 -0.00 -0.09 0.00 -0.00 -0.06 0.01 7 7 -0.00 0.01 0.08 -0.00 0.01 0.07 -0.00 0.00 0.05 8 7 0.00 -0.00 0.07 -0.00 -0.01 0.07 -0.01 0.01 0.02 9 7 -0.00 0.02 0.01 -0.01 -0.01 0.04 0.03 -0.04 -0.09 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 0.01 0.10 -0.10 0.01 0.10 -0.10 0.01 0.05 -0.06 12 6 0.00 0.02 -0.00 0.00 0.03 0.00 0.00 0.02 -0.01 13 6 -0.03 -0.00 0.00 -0.03 0.01 -0.02 0.02 0.00 -0.03 14 6 -0.07 0.01 0.02 0.04 0.02 -0.02 0.07 0.01 -0.07 15 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.01 0.03 0.01 16 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 17 6 0.01 0.01 0.01 -0.00 -0.02 -0.00 -0.00 -0.03 -0.00 18 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 19 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 21 6 0.02 -0.02 -0.03 -0.00 0.01 0.01 -0.03 0.01 0.08 22 6 0.02 0.02 -0.06 -0.00 -0.04 0.01 -0.04 0.01 0.14 23 6 -0.00 0.03 0.02 0.00 -0.03 -0.02 0.00 -0.03 -0.01 24 6 -0.01 -0.04 0.03 0.01 0.05 -0.02 0.02 0.03 -0.06 25 6 0.01 -0.08 0.01 -0.01 0.08 -0.04 -0.02 0.06 0.04 26 6 -0.00 0.01 -0.00 0.00 -0.00 -0.02 -0.01 -0.03 0.09 27 6 -0.01 0.02 0.02 0.01 -0.02 -0.02 0.01 -0.03 -0.01 28 6 -0.00 0.03 -0.00 0.01 -0.06 0.02 -0.01 0.15 -0.07 29 6 0.00 0.01 -0.02 -0.01 -0.00 0.03 0.01 -0.04 0.02 30 6 0.00 -0.00 -0.02 -0.01 0.01 0.02 0.02 -0.06 -0.02 31 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.01 32 1 0.00 -0.24 -0.31 0.00 -0.20 -0.28 0.01 -0.11 -0.16 33 1 0.00 -0.03 -0.09 0.00 -0.04 -0.11 0.00 -0.04 -0.11 34 1 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 35 1 0.01 0.04 0.03 -0.01 -0.02 -0.02 -0.01 -0.03 -0.04 36 1 -0.07 -0.05 0.27 0.05 0.04 -0.19 0.12 0.07 -0.41 37 1 0.00 0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.02 38 1 0.04 0.05 -0.27 -0.07 -0.07 0.42 0.06 0.03 -0.34 39 1 0.06 -0.15 -0.11 -0.10 0.27 0.21 0.12 -0.35 -0.25 40 1 -0.05 -0.03 0.25 0.07 0.06 -0.36 -0.05 -0.10 0.32 41 1 -0.07 0.23 0.16 0.10 -0.31 -0.22 -0.06 0.14 0.14 42 1 0.08 -0.02 -0.07 0.06 -0.02 -0.01 -0.10 0.02 0.07 43 1 0.35 -0.03 -0.37 0.16 -0.02 -0.22 -0.15 -0.01 0.10 91 92 93 A A A Frequencies -- 1360.7872 1369.5296 1374.2500 Red. masses -- 2.0769 6.9855 4.2833 Frc consts -- 2.2659 7.7195 4.7660 IR Inten -- 65.9828 3.2697 3.8903 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 3 9 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.01 -0.01 -0.01 4 8 -0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.03 0.02 0.01 5 1 0.02 -0.15 0.00 -0.00 -0.06 -0.03 0.03 -0.29 -0.03 6 7 0.01 0.06 -0.05 -0.00 -0.03 0.04 0.00 0.02 -0.04 7 7 0.01 0.04 -0.08 -0.00 -0.03 0.05 0.00 0.03 -0.03 8 7 0.02 -0.07 0.05 0.00 0.07 -0.05 0.00 -0.05 0.05 9 7 -0.02 -0.01 0.08 -0.05 0.01 0.18 0.04 -0.03 -0.15 10 7 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 11 6 -0.01 -0.06 0.05 0.00 0.03 -0.02 -0.00 -0.03 0.01 12 6 -0.00 -0.01 0.05 0.00 -0.01 -0.04 -0.00 -0.00 0.04 13 6 -0.11 0.03 0.07 0.03 -0.02 -0.01 -0.08 0.01 0.04 14 6 0.02 -0.00 -0.03 -0.01 0.06 0.08 0.06 0.04 -0.10 15 6 -0.01 0.01 -0.00 0.01 -0.24 0.04 0.01 -0.13 0.03 16 6 -0.00 0.01 -0.01 0.05 -0.10 0.09 0.02 -0.05 0.04 17 6 0.01 -0.01 0.02 -0.11 0.30 -0.16 -0.06 0.16 -0.08 18 6 0.00 0.01 0.00 -0.00 -0.17 -0.00 0.00 -0.08 0.01 19 6 -0.01 -0.00 -0.01 0.07 -0.05 0.09 0.03 -0.04 0.05 20 6 -0.00 -0.02 -0.00 -0.00 0.30 -0.06 -0.01 0.17 -0.04 21 6 0.00 0.01 -0.01 0.02 -0.00 -0.07 -0.03 -0.02 0.10 22 6 0.01 -0.03 -0.04 0.04 -0.07 -0.14 -0.04 0.06 0.13 23 6 0.00 -0.03 -0.01 0.01 -0.04 -0.03 -0.01 0.02 0.03 24 6 0.01 0.06 -0.03 0.00 0.08 -0.01 0.00 -0.02 -0.03 25 6 -0.01 0.07 -0.03 -0.00 0.13 -0.09 0.00 -0.14 0.10 26 6 -0.00 -0.03 0.04 -0.00 -0.04 0.05 0.00 0.04 -0.06 27 6 0.01 -0.04 0.00 0.02 -0.09 -0.00 -0.02 0.10 0.02 28 6 -0.01 0.10 -0.04 -0.02 0.16 -0.05 0.02 -0.16 0.05 29 6 -0.00 -0.02 0.03 -0.01 -0.03 0.07 0.01 0.03 -0.09 30 6 0.01 -0.05 -0.02 0.02 -0.09 -0.03 -0.03 0.09 0.04 31 6 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.01 32 1 -0.01 0.14 0.17 0.00 -0.06 -0.07 -0.00 0.07 0.06 33 1 0.00 0.05 0.16 0.00 -0.04 -0.09 0.00 0.00 0.06 34 1 -0.01 0.01 -0.01 0.25 -0.12 0.37 0.15 -0.07 0.23 35 1 0.00 0.01 0.00 0.01 -0.14 0.02 0.02 -0.11 -0.02 36 1 -0.00 0.01 -0.01 0.02 -0.02 -0.01 0.10 0.03 -0.33 37 1 -0.01 0.02 0.06 -0.03 0.07 0.12 0.03 -0.08 -0.10 38 1 0.00 -0.02 -0.01 -0.01 -0.06 0.10 0.02 0.06 -0.15 39 1 0.03 -0.11 -0.05 0.02 -0.09 0.00 0.01 0.01 -0.06 40 1 -0.02 -0.04 0.14 -0.02 -0.05 0.16 0.01 0.03 -0.07 41 1 -0.01 0.01 0.03 0.00 -0.02 0.02 -0.01 0.05 0.01 42 1 0.40 -0.08 -0.15 -0.12 0.01 0.02 0.22 -0.06 -0.05 43 1 0.54 0.02 -0.53 -0.20 0.05 0.28 0.39 0.03 -0.38 94 95 96 A A A Frequencies -- 1392.5361 1397.0964 1431.3329 Red. masses -- 4.2263 2.9310 4.4020 Frc consts -- 4.8286 3.3707 5.3135 IR Inten -- 97.0322 33.5292 52.6615 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.03 0.00 0.04 3 9 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 0.02 4 8 -0.02 0.02 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 5 1 0.02 -0.20 -0.00 0.01 -0.11 -0.01 -0.01 0.13 -0.01 6 7 -0.01 -0.04 0.09 -0.01 -0.03 0.08 -0.00 -0.01 0.02 7 7 -0.01 -0.04 0.07 -0.01 -0.04 0.06 -0.00 -0.00 -0.00 8 7 0.02 0.10 -0.16 0.03 0.10 -0.16 0.00 -0.00 -0.02 9 7 -0.04 -0.08 0.15 0.03 0.05 -0.10 -0.00 0.01 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.03 -0.00 0.00 0.01 0.00 -0.00 0.01 0.01 12 6 0.00 -0.00 -0.06 0.00 -0.02 -0.06 0.00 0.01 -0.01 13 6 -0.06 -0.01 0.09 -0.10 -0.02 0.13 0.00 0.02 0.03 14 6 0.05 -0.05 -0.01 0.02 -0.04 -0.03 -0.05 -0.05 -0.03 15 6 -0.01 0.04 -0.01 -0.02 -0.03 -0.02 0.17 0.11 0.19 16 6 -0.01 0.01 -0.02 0.01 0.02 0.01 -0.11 -0.11 -0.15 17 6 0.02 -0.03 0.03 0.01 0.01 0.02 -0.09 -0.02 -0.11 18 6 0.01 0.02 0.00 -0.00 -0.01 0.00 0.14 0.20 0.18 19 6 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.07 -0.14 -0.08 20 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.09 0.04 -0.11 21 6 -0.02 -0.01 0.04 0.01 0.01 -0.00 -0.00 0.00 0.01 22 6 0.03 -0.01 -0.10 -0.02 0.01 0.06 0.01 0.01 -0.03 23 6 -0.00 -0.10 0.00 -0.00 0.07 0.00 -0.00 0.01 0.00 24 6 0.02 0.24 -0.11 -0.01 -0.16 0.07 -0.00 -0.02 0.01 25 6 0.00 -0.10 0.05 -0.00 0.05 -0.02 0.00 0.00 -0.00 26 6 0.02 -0.00 -0.08 -0.01 0.01 0.05 -0.00 0.00 0.01 27 6 -0.04 0.10 0.08 0.02 -0.06 -0.05 0.00 -0.01 -0.01 28 6 0.01 -0.07 0.03 -0.00 0.03 -0.02 -0.00 0.00 0.00 29 6 0.03 0.01 -0.13 -0.02 -0.01 0.08 -0.00 0.00 0.02 30 6 -0.02 0.05 0.06 0.01 -0.03 -0.04 0.00 -0.01 -0.01 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 -0.01 -0.02 -0.00 0.02 0.01 -0.00 -0.01 0.00 33 1 0.00 -0.06 -0.19 0.00 -0.07 -0.16 -0.00 0.01 -0.01 34 1 -0.01 0.01 -0.01 0.00 0.02 0.01 0.20 -0.15 0.31 35 1 -0.01 0.01 0.01 0.03 0.05 0.02 -0.08 -0.63 -0.24 36 1 0.02 0.00 -0.09 -0.04 -0.01 0.13 -0.02 -0.01 0.09 37 1 -0.01 -0.07 0.06 0.01 0.04 -0.05 0.00 0.01 -0.00 38 1 0.01 -0.01 -0.06 -0.00 0.01 0.02 0.00 0.01 -0.01 39 1 0.08 -0.22 -0.16 -0.05 0.14 0.09 -0.01 0.03 0.02 40 1 -0.05 -0.05 0.26 0.03 0.04 -0.17 0.00 0.01 -0.03 41 1 -0.02 0.04 0.05 0.01 -0.01 -0.02 -0.00 0.02 0.01 42 1 0.46 -0.07 -0.39 0.62 -0.10 -0.50 0.02 0.04 -0.16 43 1 -0.06 0.14 0.27 0.15 0.16 0.10 -0.06 -0.11 -0.06 97 98 99 A A A Frequencies -- 1437.5740 1466.5271 1471.7621 Red. masses -- 4.9548 3.3599 1.3197 Frc consts -- 6.0330 4.2575 1.6842 IR Inten -- 8.2494 7.7442 33.2878 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.02 -0.00 0.00 -0.02 0.00 -0.00 0.02 -0.00 6 7 0.02 0.08 -0.22 0.00 -0.00 -0.00 0.00 0.01 -0.03 7 7 -0.01 0.11 0.20 -0.00 0.00 0.00 0.00 -0.02 -0.01 8 7 0.01 0.14 0.01 -0.00 -0.01 0.00 -0.02 0.05 0.06 9 7 -0.00 0.00 0.01 -0.02 -0.04 0.07 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 0.01 -0.21 -0.24 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.03 -0.12 0.30 -0.00 0.00 0.00 -0.00 -0.04 -0.00 13 6 0.01 -0.03 -0.01 0.00 -0.00 -0.01 -0.03 -0.04 -0.10 14 6 0.01 -0.01 0.02 0.01 0.00 -0.00 -0.01 -0.01 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 16 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.02 17 6 -0.00 -0.01 0.00 0.01 -0.00 0.01 0.01 0.00 0.02 18 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.01 0.02 19 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.03 -0.01 -0.03 20 6 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.01 0.00 21 6 -0.00 -0.00 -0.00 -0.02 -0.02 0.04 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.01 0.02 0.01 -0.06 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.01 -0.01 0.02 -0.00 0.00 0.00 24 6 -0.00 0.00 0.00 0.02 0.10 -0.09 0.00 -0.01 -0.00 25 6 0.00 0.00 -0.00 0.00 -0.10 0.06 -0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.05 0.08 0.19 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.04 -0.03 -0.18 -0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 0.01 -0.12 0.04 -0.00 0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.05 0.08 0.15 0.00 -0.00 -0.00 30 6 0.00 -0.00 0.00 0.05 -0.05 -0.18 -0.00 0.00 0.01 31 6 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 32 1 0.02 0.38 0.06 0.00 0.00 -0.00 0.00 -0.05 -0.03 33 1 -0.01 -0.46 -0.25 0.00 -0.00 -0.01 -0.01 -0.02 0.06 34 1 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.00 0.07 35 1 -0.00 -0.02 -0.01 -0.00 0.02 0.01 0.02 -0.01 0.01 36 1 -0.01 -0.01 0.03 0.03 -0.00 -0.10 0.00 -0.00 0.01 37 1 -0.00 0.00 0.00 0.01 -0.06 -0.03 0.00 -0.00 -0.01 38 1 -0.00 -0.00 0.00 0.06 0.19 -0.45 -0.00 -0.01 0.01 39 1 0.00 -0.00 0.00 -0.09 0.36 0.09 0.00 -0.01 -0.01 40 1 -0.00 -0.00 0.00 0.04 0.19 -0.38 -0.00 -0.01 0.01 41 1 -0.00 -0.00 0.00 -0.10 0.39 0.13 0.00 -0.02 -0.01 42 1 0.03 0.03 -0.43 0.01 -0.02 0.08 0.41 -0.27 0.46 43 1 -0.20 -0.09 0.11 0.00 0.05 0.04 0.20 0.57 0.37 100 101 102 A A A Frequencies -- 1497.3858 1499.5408 1506.1704 Red. masses -- 3.2800 4.1509 4.0686 Frc consts -- 4.3330 5.4993 5.4380 IR Inten -- 64.0492 289.8992 208.9586 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 0.01 0.01 0.01 0.04 0.04 0.05 3 9 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.02 0.02 4 8 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 5 1 0.00 -0.03 -0.00 0.00 -0.03 0.02 0.00 -0.00 0.05 6 7 0.01 0.03 -0.06 0.00 0.01 -0.02 0.00 0.00 -0.00 7 7 0.01 -0.09 -0.11 0.00 -0.02 -0.03 -0.00 0.00 0.01 8 7 -0.01 0.22 0.21 -0.01 0.06 0.05 -0.00 -0.00 -0.01 9 7 -0.01 -0.01 0.03 0.04 0.01 -0.13 -0.00 -0.01 0.02 10 7 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 -0.00 0.09 0.09 -0.00 0.02 0.02 0.00 -0.01 -0.01 12 6 -0.00 -0.18 -0.07 -0.00 -0.05 -0.01 -0.00 0.00 0.01 13 6 0.01 -0.05 -0.02 -0.00 -0.01 -0.01 -0.02 -0.01 -0.02 14 6 0.02 -0.02 -0.01 0.01 -0.02 -0.01 -0.01 -0.03 -0.01 15 6 -0.00 0.01 -0.00 0.00 0.04 0.00 -0.02 0.10 -0.03 16 6 0.00 -0.00 0.01 0.01 -0.02 0.02 0.13 -0.03 0.18 17 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.03 -0.15 -0.13 -0.20 18 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.04 0.05 -0.05 19 6 0.01 0.00 0.01 0.03 -0.00 0.03 0.16 -0.01 0.20 20 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.13 -0.04 -0.15 21 6 0.01 0.01 -0.02 -0.00 0.01 -0.00 0.01 0.01 -0.02 22 6 -0.01 -0.01 0.02 -0.01 0.01 0.05 -0.01 -0.00 0.02 23 6 -0.01 0.03 0.03 0.04 -0.20 -0.13 -0.00 0.02 0.02 24 6 0.02 -0.02 -0.07 -0.08 0.19 0.28 0.01 -0.01 -0.05 25 6 -0.00 0.00 0.01 0.01 -0.04 -0.03 -0.00 0.00 0.00 26 6 -0.00 -0.01 0.03 0.01 0.04 -0.08 -0.00 -0.01 0.02 27 6 -0.00 0.02 -0.00 0.02 -0.07 -0.01 -0.00 0.01 -0.00 28 6 0.01 -0.01 -0.02 -0.02 0.00 0.11 0.00 -0.01 -0.01 29 6 0.00 -0.01 0.01 -0.01 0.08 -0.04 -0.00 -0.01 0.01 30 6 -0.01 0.02 0.01 0.04 -0.12 -0.09 -0.00 0.02 0.01 31 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 32 1 -0.01 -0.28 -0.10 -0.00 -0.07 -0.03 -0.00 0.01 -0.00 33 1 -0.03 -0.01 0.30 -0.01 -0.01 0.07 0.00 -0.01 -0.02 34 1 -0.01 -0.00 -0.01 -0.05 -0.02 -0.07 -0.35 -0.02 -0.56 35 1 -0.00 0.00 -0.00 -0.02 -0.02 -0.02 -0.17 -0.24 -0.18 36 1 -0.02 0.01 0.06 -0.01 0.01 0.03 -0.04 -0.00 0.14 37 1 0.02 -0.05 -0.09 -0.11 0.17 0.40 0.02 -0.03 -0.06 38 1 0.02 0.01 -0.07 -0.06 0.00 0.24 0.01 0.01 -0.06 39 1 0.02 -0.05 -0.06 -0.11 0.26 0.25 0.02 -0.03 -0.04 40 1 0.02 -0.00 -0.08 -0.08 0.04 0.31 0.01 0.00 -0.05 41 1 0.02 -0.05 -0.05 -0.11 0.32 0.24 0.01 -0.04 -0.03 42 1 -0.01 0.08 -0.69 0.06 -0.01 -0.14 0.20 -0.10 0.15 43 1 -0.19 -0.25 -0.06 -0.03 -0.01 0.03 0.09 0.20 0.11 103 104 105 A A A Frequencies -- 1557.9783 1573.8167 1576.6745 Red. masses -- 5.5045 4.7043 6.1762 Frc consts -- 7.8721 6.8652 9.0460 IR Inten -- 85.6281 104.4687 285.5421 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 3 9 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.01 0.00 4 8 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 5 1 0.01 -0.06 0.00 -0.00 0.01 0.01 0.01 -0.03 0.02 6 7 0.00 -0.01 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.02 7 7 0.00 -0.02 -0.02 -0.00 0.01 0.01 -0.00 -0.01 -0.01 8 7 -0.00 0.02 0.02 -0.00 -0.00 0.00 -0.00 0.01 0.00 9 7 -0.01 0.06 0.02 -0.01 -0.01 0.04 0.01 0.05 -0.02 10 7 0.00 -0.01 -0.02 0.01 -0.01 -0.03 -0.01 0.01 0.02 11 6 -0.00 0.03 0.03 0.00 -0.02 -0.02 -0.00 0.02 0.01 12 6 -0.00 -0.01 0.02 0.00 -0.00 -0.02 -0.00 -0.00 0.03 13 6 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 14 6 0.05 0.00 -0.07 -0.01 -0.02 -0.02 0.03 -0.04 -0.07 15 6 -0.05 -0.11 -0.06 0.05 0.20 0.05 0.06 0.26 0.05 16 6 0.02 0.07 0.02 -0.01 -0.10 -0.01 -0.02 -0.12 -0.01 17 6 0.01 -0.15 0.02 -0.02 0.20 -0.04 -0.02 0.22 -0.05 18 6 0.00 0.10 0.00 -0.02 -0.15 -0.03 -0.03 -0.18 -0.05 19 6 0.03 -0.04 0.04 0.00 0.05 -0.00 0.02 0.06 0.02 20 6 -0.01 0.11 -0.03 -0.01 -0.17 0.02 -0.01 -0.20 0.02 21 6 -0.11 -0.11 0.32 -0.00 0.01 -0.01 -0.08 -0.06 0.22 22 6 0.10 0.09 -0.32 -0.00 -0.00 0.01 0.07 0.06 -0.21 23 6 -0.01 0.06 0.03 -0.01 0.08 0.05 0.00 -0.02 -0.01 24 6 -0.01 -0.15 0.03 0.05 -0.10 -0.17 -0.05 -0.02 0.17 25 6 -0.02 0.03 0.08 -0.05 0.09 0.18 0.05 -0.09 -0.14 26 6 0.01 0.04 -0.09 0.01 0.05 -0.09 -0.00 -0.03 0.04 27 6 0.02 -0.09 -0.01 0.03 -0.11 -0.06 -0.03 0.07 0.06 28 6 -0.03 0.07 0.06 -0.04 0.04 0.14 0.03 0.01 -0.14 29 6 0.01 0.01 -0.05 0.02 0.05 -0.14 -0.02 -0.06 0.14 30 6 0.01 -0.05 -0.01 0.03 -0.11 -0.02 -0.02 0.10 0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.08 -0.03 0.00 0.04 0.01 0.00 -0.05 -0.02 33 1 -0.00 -0.03 -0.02 -0.00 0.02 0.02 -0.00 -0.03 -0.02 34 1 -0.05 0.08 -0.10 0.00 -0.12 0.04 -0.01 -0.14 0.02 35 1 -0.05 -0.06 -0.09 0.03 0.09 0.12 0.02 0.11 0.14 36 1 0.16 -0.03 -0.51 -0.02 0.00 0.05 0.08 -0.01 -0.27 37 1 0.01 0.03 -0.02 0.04 -0.08 -0.18 -0.03 0.08 0.13 38 1 -0.05 -0.02 0.31 -0.07 -0.01 0.39 0.05 0.00 -0.25 39 1 -0.07 0.15 0.18 -0.10 0.26 0.24 0.08 -0.21 -0.16 40 1 -0.04 -0.03 0.21 -0.08 -0.03 0.39 0.07 0.01 -0.34 41 1 -0.05 0.13 0.13 -0.10 0.24 0.26 0.09 -0.21 -0.23 42 1 -0.06 0.02 -0.04 0.05 -0.02 0.01 0.05 -0.02 0.00 43 1 -0.06 -0.05 0.01 0.01 0.03 0.02 -0.03 0.03 0.05 106 107 108 A A A Frequencies -- 1587.2659 1629.5721 1669.7296 Red. masses -- 4.7691 7.1665 8.6968 Frc consts -- 7.0792 11.2125 14.2858 IR Inten -- 63.2226 0.7981 212.7327 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 5 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 6 7 0.01 -0.05 -0.21 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.12 -0.11 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.01 -0.02 -0.15 -0.00 0.00 0.00 0.00 -0.00 -0.01 9 7 -0.00 -0.01 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.00 0.23 0.21 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.02 0.08 0.34 0.00 -0.00 -0.00 0.00 0.00 0.01 13 6 -0.00 -0.01 0.04 0.00 -0.00 -0.00 -0.01 0.00 -0.00 14 6 -0.01 0.00 0.02 0.00 -0.00 -0.01 -0.02 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.13 0.05 0.15 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.23 0.03 -0.33 17 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.17 -0.10 0.25 18 6 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.16 -0.11 -0.20 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.28 -0.01 0.36 20 6 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.17 0.13 -0.23 21 6 0.01 0.01 -0.04 -0.02 -0.01 0.05 0.01 0.00 -0.03 22 6 -0.01 -0.01 0.03 0.02 0.00 -0.06 -0.00 0.00 0.01 23 6 -0.00 0.00 0.00 0.00 0.02 -0.01 -0.00 0.01 0.01 24 6 0.01 0.00 -0.02 -0.01 -0.09 0.05 0.00 -0.01 -0.01 25 6 -0.00 0.01 0.01 -0.03 0.36 -0.17 -0.00 0.00 0.01 26 6 -0.00 0.00 -0.00 -0.00 -0.19 0.18 0.00 -0.00 -0.02 27 6 0.00 -0.00 -0.00 -0.06 0.27 0.03 -0.00 0.01 0.01 28 6 -0.00 -0.00 0.01 0.04 -0.33 0.11 0.00 -0.00 -0.01 29 6 0.00 0.01 -0.01 0.00 0.16 -0.16 -0.00 0.00 0.02 30 6 0.00 -0.01 -0.00 0.05 -0.24 -0.01 0.00 -0.01 -0.01 31 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.00 0.00 32 1 -0.01 -0.54 -0.20 0.00 0.00 0.00 0.00 -0.00 -0.00 33 1 0.01 -0.36 -0.44 -0.00 0.00 0.00 -0.00 -0.00 -0.01 34 1 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.25 0.03 0.38 35 1 0.01 0.00 0.01 -0.00 0.00 0.00 -0.03 0.27 -0.04 36 1 -0.02 -0.00 0.05 0.02 -0.00 -0.06 -0.01 -0.01 0.10 37 1 0.00 -0.01 -0.02 -0.00 0.06 0.04 0.00 -0.01 -0.01 38 1 -0.00 -0.00 0.01 0.09 -0.13 -0.33 -0.00 -0.01 0.02 39 1 -0.00 0.01 0.01 0.11 -0.17 -0.32 0.00 -0.02 -0.01 40 1 -0.01 0.00 0.03 -0.07 0.12 0.24 0.00 0.01 -0.02 41 1 -0.01 0.01 0.02 -0.07 0.08 0.26 -0.00 0.01 0.00 42 1 0.02 -0.02 0.06 -0.00 0.00 -0.00 0.06 -0.02 0.02 43 1 -0.02 0.05 0.11 -0.00 -0.00 0.00 -0.00 0.03 0.02 109 110 111 A A A Frequencies -- 1684.2707 2369.7468 3112.3947 Red. masses -- 5.9847 12.6770 1.0657 Frc consts -- 10.0027 41.9439 6.0822 IR Inten -- 17.6142 59.5269 4.8090 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 10 7 0.01 -0.01 -0.02 0.15 -0.20 -0.52 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.02 0.05 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 -0.01 0.01 0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.05 -0.06 -0.20 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.07 0.03 0.30 -0.00 0.00 0.01 -0.00 -0.00 -0.00 27 6 0.08 -0.16 -0.23 0.00 -0.01 -0.01 -0.00 0.00 -0.00 28 6 -0.05 0.06 0.17 0.03 -0.04 -0.11 0.00 -0.00 -0.00 29 6 0.07 -0.03 -0.29 0.00 -0.00 -0.01 0.00 -0.00 -0.00 30 6 -0.08 0.17 0.24 -0.00 0.00 0.01 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.01 -0.21 0.28 0.72 -0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 34 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.00 0.01 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 0.05 0.13 -0.36 -0.00 0.00 0.00 0.00 -0.00 0.00 39 1 -0.09 0.32 0.12 -0.00 0.01 -0.00 0.00 -0.00 0.00 40 1 -0.05 -0.14 0.33 0.00 -0.01 0.00 -0.00 0.00 0.00 41 1 0.09 -0.34 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.10 -0.37 -0.07 43 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.48 0.58 -0.52 112 113 114 A A A Frequencies -- 3185.1890 3211.1101 3216.4463 Red. masses -- 1.0890 1.1018 1.0884 Frc consts -- 6.5092 6.6934 6.6341 IR Inten -- 39.4596 0.8368 6.2027 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 -0.01 -0.09 0.00 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.05 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.08 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.03 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 0.60 -0.48 0.63 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.02 38 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.20 0.87 0.09 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.27 0.34 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.04 0.00 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 42 1 -0.00 -0.00 -0.00 0.26 0.87 0.17 -0.00 -0.00 -0.00 43 1 0.00 -0.00 0.00 -0.20 0.23 -0.21 0.00 -0.00 0.00 115 116 117 A A A Frequencies -- 3228.9377 3236.8871 3245.1535 Red. masses -- 1.0896 1.0956 1.0954 Frc consts -- 6.6935 6.7634 6.7964 IR Inten -- 0.9352 3.5856 1.3364 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.01 0.04 0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 0.05 -0.06 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 0.02 -0.07 -0.01 -0.00 0.00 0.00 -0.01 0.04 0.01 30 6 0.00 0.03 -0.03 0.00 0.00 -0.00 0.00 0.05 -0.06 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 37 1 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.00 0.00 38 1 0.01 -0.04 -0.00 0.10 -0.41 -0.05 -0.01 0.03 0.00 39 1 0.00 0.01 -0.01 -0.04 -0.55 0.71 0.00 0.04 -0.05 40 1 -0.19 0.84 0.10 0.01 -0.04 -0.01 0.10 -0.47 -0.06 41 1 -0.03 -0.30 0.38 -0.00 -0.04 0.05 -0.05 -0.53 0.68 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3250.2193 3253.3535 3291.8641 Red. masses -- 1.0905 1.0877 1.0971 Frc consts -- 6.7877 6.7828 7.0045 IR Inten -- 1.6350 7.1691 2.5109 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.04 -0.08 12 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.09 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 -0.08 -0.01 0.00 0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 23 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.48 0.86 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.11 0.06 34 1 0.01 1.00 0.02 0.00 0.03 0.00 -0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.03 -0.00 0.01 0.99 0.11 -0.00 -0.00 -0.00 37 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 121 122 123 A A A Frequencies -- 3293.8321 3305.8261 3830.4237 Red. masses -- 1.0923 1.0995 1.0660 Frc consts -- 6.9822 7.0793 9.2152 IR Inten -- 8.2104 0.5836 23.7815 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.98 0.17 0.02 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 -0.01 -0.08 0.04 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.01 -0.06 0.11 -0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 0.08 0.87 -0.47 -0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.17 0.80 -0.57 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.01 0.05 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5258.58617******************** X -0.20442 -0.57695 0.79079 Y 0.01306 0.80617 0.59154 Z 0.97880 -0.13125 0.15726 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01647 0.00278 0.00264 Rotational constants (GHZ): 0.34320 0.05784 0.05500 Zero-point vibrational energy 801815.0 (Joules/Mol) 191.63837 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.29 25.96 40.50 45.20 58.23 (Kelvin) 67.57 84.71 107.64 130.53 145.38 186.33 199.41 230.97 233.78 259.19 277.05 322.18 358.81 400.07 412.00 421.97 450.04 493.50 511.99 531.28 576.80 585.23 594.43 629.74 656.18 666.51 696.47 701.55 762.84 776.70 798.18 809.61 816.42 827.58 833.15 855.85 897.94 943.76 959.42 969.55 971.13 996.83 1005.10 1052.05 1055.28 1117.57 1127.93 1130.75 1149.37 1205.44 1219.22 1225.58 1228.62 1240.62 1258.34 1277.87 1301.48 1304.21 1351.46 1359.99 1399.52 1405.63 1441.34 1444.04 1489.74 1495.92 1499.63 1514.55 1585.37 1660.97 1689.84 1701.81 1735.36 1746.20 1749.63 1787.16 1792.52 1801.84 1835.18 1842.62 1870.94 1892.34 1914.14 1918.39 1935.44 1957.87 1970.45 1977.24 2003.55 2010.11 2059.37 2068.35 2110.01 2117.54 2154.40 2157.50 2167.04 2241.58 2264.37 2268.48 2283.72 2344.59 2402.37 2423.29 3409.54 4478.04 4582.78 4620.07 4627.75 4645.72 4657.16 4669.05 4676.34 4680.85 4736.26 4739.09 4756.35 5511.13 Zero-point correction= 0.305395 (Hartree/Particle) Thermal correction to Energy= 0.330428 Thermal correction to Enthalpy= 0.331373 Thermal correction to Gibbs Free Energy= 0.246448 Sum of electronic and zero-point Energies= -1753.258399 Sum of electronic and thermal Energies= -1753.233365 Sum of electronic and thermal Enthalpies= -1753.232421 Sum of electronic and thermal Free Energies= -1753.317346 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.347 95.645 178.739 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.930 Vibrational 205.570 89.683 97.806 Vibration 1 0.593 1.987 7.428 Vibration 2 0.593 1.986 6.839 Vibration 3 0.593 1.984 5.956 Vibration 4 0.594 1.983 5.738 Vibration 5 0.594 1.981 5.236 Vibration 6 0.595 1.979 4.941 Vibration 7 0.596 1.974 4.495 Vibration 8 0.599 1.966 4.023 Vibration 9 0.602 1.956 3.644 Vibration 10 0.604 1.948 3.434 Vibration 11 0.612 1.924 2.953 Vibration 12 0.614 1.915 2.823 Vibration 13 0.622 1.891 2.544 Vibration 14 0.623 1.888 2.521 Vibration 15 0.629 1.867 2.327 Vibration 16 0.635 1.850 2.203 Vibration 17 0.649 1.805 1.927 Vibration 18 0.662 1.764 1.735 Vibration 19 0.679 1.714 1.546 Vibration 20 0.684 1.699 1.495 Vibration 21 0.688 1.686 1.455 Vibration 22 0.701 1.649 1.348 Vibration 23 0.722 1.590 1.198 Vibration 24 0.731 1.563 1.140 Vibration 25 0.742 1.535 1.083 Vibration 26 0.767 1.468 0.959 Vibration 27 0.772 1.456 0.938 Vibration 28 0.777 1.442 0.916 Vibration 29 0.798 1.388 0.834 Vibration 30 0.814 1.347 0.778 Vibration 31 0.821 1.332 0.757 Vibration 32 0.840 1.285 0.699 Vibration 33 0.844 1.278 0.690 Vibration 34 0.885 1.183 0.587 Vibration 35 0.895 1.162 0.566 Vibration 36 0.910 1.129 0.534 Vibration 37 0.918 1.112 0.518 Vibration 38 0.923 1.102 0.509 Vibration 39 0.932 1.085 0.494 Vibration 40 0.936 1.077 0.487 Vibration 41 0.953 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.438502-113 -113.358028 -261.016506 Total V=0 0.129982D+28 27.113882 62.432020 Vib (Bot) 0.491564-129 -129.308420 -297.743640 Vib (Bot) 1 0.154512D+02 1.188962 2.737686 Vib (Bot) 2 0.114835D+02 1.060073 2.440909 Vib (Bot) 3 0.735521D+01 0.866595 1.995409 Vib (Bot) 4 0.659044D+01 0.818914 1.885619 Vib (Bot) 5 0.511195D+01 0.708587 1.631581 Vib (Bot) 6 0.440319D+01 0.643767 1.482329 Vib (Bot) 7 0.350797D+01 0.545056 1.255037 Vib (Bot) 8 0.275496D+01 0.440116 1.013405 Vib (Bot) 9 0.226603D+01 0.355266 0.818030 Vib (Bot) 10 0.203065D+01 0.307635 0.708356 Vib (Bot) 11 0.157440D+01 0.197115 0.453874 Vib (Bot) 12 0.146762D+01 0.166615 0.383644 Vib (Bot) 13 0.125914D+01 0.100073 0.230426 Vib (Bot) 14 0.124326D+01 0.094563 0.217740 Vib (Bot) 15 0.111486D+01 0.047222 0.108732 Vib (Bot) 16 0.103838D+01 0.016356 0.037660 Vib (Bot) 17 0.881866D+00 -0.054598 -0.125716 Vib (Bot) 18 0.782849D+00 -0.106322 -0.244816 Vib (Bot) 19 0.692135D+00 -0.159809 -0.367974 Vib (Bot) 20 0.669149D+00 -0.174477 -0.401748 Vib (Bot) 21 0.650869D+00 -0.186506 -0.429446 Vib (Bot) 22 0.603552D+00 -0.219285 -0.504923 Vib (Bot) 23 0.540331D+00 -0.267340 -0.615573 Vib (Bot) 24 0.516491D+00 -0.286937 -0.660698 Vib (Bot) 25 0.493285D+00 -0.306902 -0.706667 Vib (Bot) 26 0.444299D+00 -0.352325 -0.811258 Vib (Bot) 27 0.436015D+00 -0.360498 -0.830078 Vib (Bot) 28 0.427216D+00 -0.369352 -0.850465 Vib (Bot) 29 0.395682D+00 -0.402654 -0.927145 Vib (Bot) 30 0.374152D+00 -0.426952 -0.983094 Vib (Bot) 31 0.366174D+00 -0.436313 -1.004648 Vib (Bot) 32 0.344293D+00 -0.463072 -1.066263 Vib (Bot) 33 0.340755D+00 -0.467558 -1.076592 Vib (Bot) 34 0.301581D+00 -0.520596 -1.198716 Vib (Bot) 35 0.293535D+00 -0.532340 -1.225759 Vib (Bot) 36 0.281589D+00 -0.550385 -1.267307 Vib (Bot) 37 0.275477D+00 -0.559915 -1.289251 Vib (Bot) 38 0.271915D+00 -0.565568 -1.302268 Vib (Bot) 39 0.266197D+00 -0.574797 -1.323519 Vib (Bot) 40 0.263395D+00 -0.579393 -1.334102 Vib (Bot) 41 0.252351D+00 -0.597996 -1.376936 Vib (V=0) 0.145710D+12 11.163490 25.704886 Vib (V=0) 1 0.159593D+02 1.203013 2.770041 Vib (V=0) 2 0.119943D+02 1.078977 2.484436 Vib (V=0) 3 0.787219D+01 0.896095 2.063336 Vib (V=0) 4 0.710938D+01 0.851831 1.961414 Vib (V=0) 5 0.563634D+01 0.750998 1.729236 Vib (V=0) 6 0.493149D+01 0.692978 1.595640 Vib (V=0) 7 0.404342D+01 0.606749 1.397091 Vib (V=0) 8 0.329997D+01 0.518510 1.193913 Vib (V=0) 9 0.282054D+01 0.450332 1.036928 Vib (V=0) 10 0.259130D+01 0.413518 0.952160 Vib (V=0) 11 0.215189D+01 0.332820 0.766346 Vib (V=0) 12 0.205046D+01 0.311851 0.718063 Vib (V=0) 13 0.185478D+01 0.268292 0.617765 Vib (V=0) 14 0.184004D+01 0.264827 0.609787 Vib (V=0) 15 0.172185D+01 0.235996 0.543400 Vib (V=0) 16 0.165249D+01 0.218138 0.502282 Vib (V=0) 17 0.151375D+01 0.180054 0.414589 Vib (V=0) 18 0.142890D+01 0.155001 0.356904 Vib (V=0) 19 0.135384D+01 0.131569 0.302949 Vib (V=0) 20 0.133532D+01 0.125586 0.289171 Vib (V=0) 21 0.132075D+01 0.120821 0.278200 Vib (V=0) 22 0.128376D+01 0.108483 0.249791 Vib (V=0) 23 0.123618D+01 0.092081 0.212024 Vib (V=0) 24 0.121886D+01 0.085955 0.197918 Vib (V=0) 25 0.120237D+01 0.080040 0.184299 Vib (V=0) 26 0.116888D+01 0.067770 0.156047 Vib (V=0) 27 0.116341D+01 0.065732 0.151353 Vib (V=0) 28 0.115766D+01 0.063580 0.146399 Vib (V=0) 29 0.113762D+01 0.055999 0.128942 Vib (V=0) 30 0.112449D+01 0.050956 0.117331 Vib (V=0) 31 0.111974D+01 0.049119 0.113100 Vib (V=0) 32 0.110707D+01 0.044176 0.101720 Vib (V=0) 33 0.110507D+01 0.043391 0.099912 Vib (V=0) 34 0.108391D+01 0.034993 0.080575 Vib (V=0) 35 0.107980D+01 0.033341 0.076772 Vib (V=0) 36 0.107384D+01 0.030940 0.071241 Vib (V=0) 37 0.107087D+01 0.029735 0.068467 Vib (V=0) 38 0.106916D+01 0.029041 0.066869 Vib (V=0) 39 0.106645D+01 0.027939 0.064331 Vib (V=0) 40 0.106513D+01 0.027404 0.063101 Vib (V=0) 41 0.106007D+01 0.025335 0.058337 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.262657D+08 7.419389 17.083775 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000543 -0.000000002 -0.000000037 2 9 0.000000132 -0.000000546 0.000000130 3 9 -0.000000562 0.000000132 -0.000000082 4 8 0.000000536 0.000000109 0.000000026 5 1 0.000000293 -0.000000156 0.000000072 6 7 0.000000332 0.000000485 0.000000073 7 7 -0.000000173 0.000000424 -0.000000159 8 7 0.000000123 0.000000490 0.000000023 9 7 -0.000000078 0.000000201 0.000000163 10 7 -0.000000385 -0.000000246 0.000000011 11 6 -0.000000000 0.000000516 0.000000011 12 6 0.000000321 0.000000356 -0.000000003 13 6 0.000000002 0.000000480 0.000000061 14 6 0.000000082 0.000000030 -0.000000073 15 6 -0.000000130 -0.000000001 -0.000000048 16 6 -0.000000029 -0.000000233 -0.000000077 17 6 -0.000000118 -0.000000487 -0.000000055 18 6 -0.000000271 -0.000000124 0.000000168 19 6 -0.000000682 -0.000001028 -0.000000167 20 6 -0.000000618 0.000000225 -0.000000288 21 6 -0.000000014 0.000000097 -0.000000093 22 6 0.000000116 -0.000000110 -0.000000061 23 6 0.000000477 -0.000000016 0.000000165 24 6 0.000000184 -0.000000155 -0.000000016 25 6 0.000000077 0.000000026 -0.000000061 26 6 0.000000237 -0.000000090 0.000000172 27 6 0.000000156 -0.000000090 0.000000008 28 6 -0.000000156 -0.000000229 -0.000000057 29 6 -0.000000356 -0.000000100 -0.000000079 30 6 -0.000000263 -0.000000136 0.000000038 31 6 -0.000000240 -0.000000183 -0.000000026 32 1 -0.000000120 0.000000406 0.000000024 33 1 0.000000566 0.000000446 0.000000089 34 1 0.000000294 -0.000000347 0.000000048 35 1 -0.000000475 -0.000000770 0.000000030 36 1 -0.000000296 0.000000204 -0.000000028 37 1 0.000000660 -0.000000131 0.000000139 38 1 0.000000519 -0.000000058 0.000000037 39 1 0.000000302 -0.000000118 0.000000073 40 1 -0.000000591 -0.000000244 -0.000000069 41 1 -0.000000379 -0.000000137 -0.000000100 42 1 -0.000000210 0.000000533 -0.000000026 43 1 0.000000196 0.000000579 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001028 RMS 0.000000288 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000563 RMS 0.000000068 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00111 0.00275 0.00508 0.00542 0.00596 Eigenvalues --- 0.00790 0.01128 0.01266 0.01430 0.01506 Eigenvalues --- 0.01569 0.01572 0.01743 0.01812 0.01852 Eigenvalues --- 0.01875 0.01917 0.02256 0.02315 0.02344 Eigenvalues --- 0.02419 0.02454 0.02599 0.02648 0.02712 Eigenvalues --- 0.02721 0.02862 0.03007 0.03250 0.03438 Eigenvalues --- 0.03759 0.04261 0.04305 0.04612 0.05472 Eigenvalues --- 0.05582 0.05796 0.06269 0.06317 0.07235 Eigenvalues --- 0.07339 0.07572 0.08133 0.09841 0.10581 Eigenvalues --- 0.10822 0.10997 0.11382 0.11520 0.11766 Eigenvalues --- 0.11865 0.11883 0.11973 0.12614 0.12788 Eigenvalues --- 0.13412 0.14501 0.15153 0.15588 0.16341 Eigenvalues --- 0.17623 0.17706 0.18593 0.18706 0.19063 Eigenvalues --- 0.19400 0.19648 0.19931 0.20747 0.21353 Eigenvalues --- 0.21669 0.23043 0.23519 0.24493 0.26152 Eigenvalues --- 0.27106 0.27209 0.28729 0.28957 0.30065 Eigenvalues --- 0.31661 0.31883 0.33989 0.34645 0.34750 Eigenvalues --- 0.35321 0.35718 0.35838 0.36490 0.36724 Eigenvalues --- 0.36758 0.36851 0.36914 0.37317 0.37408 Eigenvalues --- 0.37612 0.37969 0.38175 0.38360 0.38786 Eigenvalues --- 0.39230 0.41055 0.41929 0.42107 0.43491 Eigenvalues --- 0.43545 0.43902 0.44724 0.47123 0.47532 Eigenvalues --- 0.47649 0.47783 0.48305 0.50181 0.51905 Eigenvalues --- 0.52180 0.52812 0.52984 0.53755 0.55195 Eigenvalues --- 0.59005 0.63376 1.26473 Angle between quadratic step and forces= 78.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37146 0.00000 0.00000 -0.00000 -0.00000 3.37146 R2 3.21382 0.00000 0.00000 0.00000 0.00000 3.21382 R3 2.53493 -0.00000 0.00000 -0.00000 -0.00000 2.53493 R4 2.56824 0.00000 0.00000 -0.00000 -0.00000 2.56824 R5 1.82589 0.00000 0.00000 0.00000 0.00000 1.82589 R6 2.67310 -0.00000 0.00000 -0.00000 -0.00000 2.67310 R7 2.56914 -0.00000 0.00000 -0.00000 -0.00000 2.56914 R8 2.48764 -0.00000 0.00000 -0.00000 -0.00000 2.48764 R9 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R10 2.49382 -0.00000 0.00000 -0.00000 -0.00000 2.49382 R11 2.55117 0.00000 0.00000 0.00000 0.00000 2.55117 R12 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R13 2.52670 0.00000 0.00000 0.00000 0.00000 2.52670 R14 2.54220 0.00000 0.00000 0.00000 0.00000 2.54220 R15 2.19678 0.00000 0.00000 0.00000 0.00000 2.19678 R16 2.04270 -0.00000 0.00000 -0.00000 -0.00000 2.04270 R17 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 R18 2.92291 -0.00000 0.00000 -0.00000 -0.00000 2.92291 R19 2.05677 0.00000 0.00000 -0.00000 -0.00000 2.05677 R20 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R21 2.96445 0.00000 0.00000 0.00000 0.00000 2.96445 R22 2.78239 0.00000 0.00000 0.00000 0.00000 2.78239 R23 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R24 2.63748 -0.00000 0.00000 -0.00000 -0.00000 2.63748 R25 2.62559 -0.00000 0.00000 -0.00000 -0.00000 2.62559 R26 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R27 2.64928 -0.00000 0.00000 0.00000 0.00000 2.64928 R28 2.58899 -0.00000 0.00000 -0.00000 -0.00000 2.58899 R29 2.05750 -0.00000 0.00000 -0.00000 -0.00000 2.05750 R30 2.57491 -0.00000 0.00000 -0.00000 -0.00000 2.57491 R31 2.62179 0.00000 0.00000 0.00000 0.00000 2.62179 R32 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R33 2.63380 0.00000 0.00000 -0.00000 -0.00000 2.63380 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R36 2.64839 0.00000 0.00000 0.00000 0.00000 2.64839 R37 2.64950 0.00000 0.00000 0.00000 0.00000 2.64950 R38 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R39 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R40 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R42 2.64912 0.00000 0.00000 0.00000 0.00000 2.64912 R43 2.70276 0.00000 0.00000 0.00000 0.00000 2.70276 R44 2.61934 0.00000 0.00000 0.00000 0.00000 2.61934 R45 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R46 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 A1 1.54967 0.00000 0.00000 0.00000 0.00000 1.54967 A2 1.88649 -0.00000 0.00000 0.00000 0.00000 1.88649 A3 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A4 1.78195 0.00000 0.00000 0.00000 0.00000 1.78195 A5 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A6 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A7 2.25479 -0.00000 0.00000 -0.00000 -0.00000 2.25479 A8 1.95938 -0.00000 0.00000 -0.00000 -0.00000 1.95938 A9 2.01507 -0.00000 0.00000 -0.00000 -0.00000 2.01507 A10 2.14875 -0.00000 0.00000 -0.00000 -0.00000 2.14875 A11 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A12 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A13 2.21770 0.00000 0.00000 0.00000 0.00000 2.21770 A14 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A15 1.93549 -0.00000 0.00000 -0.00000 -0.00000 1.93549 A16 1.87796 0.00000 0.00000 0.00000 0.00000 1.87796 A17 1.92135 0.00000 0.00000 -0.00000 -0.00000 1.92135 A18 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A19 1.88631 0.00000 0.00000 0.00000 0.00000 1.88631 A20 1.91921 -0.00000 0.00000 0.00000 0.00000 1.91921 A21 1.82857 -0.00000 0.00000 0.00000 0.00000 1.82857 A22 1.94296 0.00000 0.00000 -0.00000 -0.00000 1.94296 A23 1.95777 0.00000 0.00000 0.00000 0.00000 1.95777 A24 1.89876 -0.00000 0.00000 0.00000 0.00000 1.89876 A25 1.96967 0.00000 0.00000 0.00000 0.00000 1.96967 A26 1.86681 -0.00000 0.00000 -0.00000 -0.00000 1.86681 A27 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A28 2.11138 0.00000 0.00000 0.00000 0.00000 2.11138 A29 2.08166 -0.00000 0.00000 0.00000 0.00000 2.08166 A30 2.08446 -0.00000 0.00000 0.00000 0.00000 2.08446 A31 2.12717 0.00000 0.00000 -0.00000 -0.00000 2.12717 A32 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 A33 2.07372 0.00000 0.00000 0.00000 0.00000 2.07372 A34 2.09155 -0.00000 0.00000 -0.00000 -0.00000 2.09155 A35 2.11600 -0.00000 0.00000 -0.00000 -0.00000 2.11600 A36 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 A37 2.08195 -0.00000 0.00000 -0.00000 -0.00000 2.08195 A38 2.15864 0.00000 0.00000 0.00000 0.00000 2.15865 A39 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A40 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A41 2.12458 0.00000 0.00000 0.00000 0.00000 2.12458 A42 2.07977 -0.00000 0.00000 -0.00000 -0.00000 2.07977 A43 2.22601 0.00000 0.00000 0.00000 0.00000 2.22601 A44 2.04975 -0.00000 0.00000 -0.00000 -0.00000 2.04975 A45 2.00736 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09347 A65 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A66 2.09678 -0.00000 0.00000 0.00000 0.00000 2.09678 A67 2.09183 -0.00000 0.00000 -0.00000 -0.00000 2.09183 A68 2.08732 -0.00000 0.00000 -0.00000 -0.00000 2.08732 A69 2.10403 0.00000 0.00000 0.00000 0.00000 2.10403 A70 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A71 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07209 A72 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A73 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 A74 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08637 D3 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00464 D4 3.11479 -0.00000 0.00000 0.00000 0.00000 3.11479 D5 -2.90064 -0.00000 0.00000 -0.00000 -0.00000 -2.90064 D6 -0.85127 -0.00000 0.00000 -0.00000 -0.00000 -0.85127 D7 1.23993 -0.00000 0.00000 -0.00000 -0.00000 1.23993 D8 0.00457 0.00000 0.00000 0.00000 0.00000 0.00457 D9 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D10 -0.01406 -0.00000 0.00000 -0.00000 -0.00000 -0.01406 D11 3.12537 -0.00000 0.00000 -0.00000 -0.00000 3.12537 D12 -0.01503 -0.00000 0.00000 -0.00000 -0.00000 -0.01503 D13 -3.00290 -0.00000 0.00000 0.00000 0.00000 -3.00290 D14 0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D15 -3.12694 0.00000 0.00000 0.00000 0.00000 -3.12694 D16 0.01934 0.00000 0.00000 0.00000 0.00000 0.01934 D17 -3.12020 0.00000 0.00000 0.00000 0.00000 -3.12020 D18 2.98962 0.00000 0.00000 -0.00000 -0.00000 2.98962 D19 -0.14993 -0.00000 0.00000 -0.00000 -0.00000 -0.14993 D20 1.71650 -0.00000 0.00000 -0.00000 -0.00000 1.71650 D21 -0.38872 -0.00000 0.00000 -0.00000 -0.00000 -0.38872 D22 -2.48006 -0.00000 0.00000 -0.00000 -0.00000 -2.48006 D23 -1.23807 -0.00000 0.00000 -0.00000 -0.00000 -1.23807 D24 2.93990 0.00000 0.00000 -0.00000 -0.00000 2.93990 D25 0.84856 -0.00000 0.00000 -0.00000 -0.00000 0.84855 D26 0.01194 -0.00000 0.00000 -0.00000 -0.00000 0.01193 D27 -3.08083 -0.00000 0.00000 -0.00000 -0.00000 -3.08083 D28 -0.01595 0.00000 0.00000 0.00000 0.00000 -0.01595 D29 -3.13936 0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 1.20674 -0.00000 0.00000 0.00000 0.00000 1.20674 D31 -0.87264 -0.00000 0.00000 0.00000 0.00000 -0.87264 D32 -2.94157 0.00000 0.00000 0.00000 0.00000 -2.94157 D33 -2.99863 -0.00000 0.00000 0.00000 0.00000 -2.99863 D34 1.20518 -0.00000 0.00000 0.00000 0.00000 1.20518 D35 -0.86375 0.00000 0.00000 0.00000 0.00000 -0.86375 D36 -0.90075 -0.00000 0.00000 0.00000 0.00000 -0.90075 D37 -2.98013 0.00000 0.00000 0.00000 0.00000 -2.98013 D38 1.23413 0.00000 0.00000 0.00000 0.00000 1.23413 D39 -0.10107 0.00000 0.00000 0.00000 0.00000 -0.10107 D40 -3.12003 0.00000 0.00000 0.00000 0.00000 -3.12003 D41 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 D42 -1.11371 0.00000 0.00000 0.00000 0.00000 -1.11370 D43 -2.24538 0.00000 0.00000 0.00000 0.00000 -2.24538 D44 1.01885 0.00000 0.00000 0.00000 0.00000 1.01885 D45 0.13119 -0.00000 0.00000 -0.00000 -0.00000 0.13119 D46 -2.99793 -0.00000 0.00000 -0.00000 -0.00000 -2.99793 D47 -1.92945 -0.00000 0.00000 -0.00000 -0.00000 -1.92945 D48 1.22462 -0.00000 0.00000 -0.00000 -0.00000 1.22462 D49 2.26627 -0.00000 0.00000 -0.00000 -0.00000 2.26626 D50 -0.86285 -0.00000 0.00000 -0.00000 -0.00000 -0.86285 D51 -3.04911 -0.00000 0.00000 -0.00000 -0.00000 -3.04911 D52 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D53 -0.02805 -0.00000 0.00000 -0.00000 -0.00000 -0.02805 D54 3.02081 0.00000 0.00000 -0.00000 -0.00000 3.02081 D55 0.02679 0.00000 0.00000 0.00000 0.00000 0.02679 D56 3.10358 0.00000 0.00000 0.00000 0.00000 3.10358 D57 -2.99231 0.00000 0.00000 0.00000 0.00000 -2.99231 D58 0.08448 0.00000 0.00000 0.00000 0.00000 0.08448 D59 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D60 -0.06573 -0.00000 0.00000 -0.00000 -0.00000 -0.06573 D61 0.09037 0.00000 0.00000 0.00000 0.00000 0.09037 D62 -3.11774 -0.00000 0.00000 -0.00000 -0.00000 -3.11774 D63 -3.10919 0.00000 0.00000 0.00000 0.00000 -3.10919 D64 0.10606 0.00000 0.00000 0.00000 0.00000 0.10606 D65 0.09959 0.00000 0.00000 0.00000 0.00000 0.09959 D66 -2.96835 0.00000 0.00000 0.00000 0.00000 -2.96834 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02261 -0.00000 0.00000 -0.00000 -0.00000 3.02261 D69 3.02535 -0.00000 0.00000 -0.00000 -0.00000 3.02535 D70 -0.04960 -0.00000 0.00000 -0.00000 -0.00000 -0.04960 D71 0.07739 0.00000 0.00000 0.00000 0.00000 0.07739 D72 -3.11973 0.00000 0.00000 0.00000 0.00000 -3.11973 D73 -3.07642 -0.00000 0.00000 0.00000 0.00000 -3.07642 D74 0.00964 -0.00000 0.00000 0.00000 0.00000 0.00964 D75 0.01273 -0.00000 0.00000 -0.00000 -0.00000 0.01273 D76 3.13493 -0.00000 0.00000 0.00000 0.00000 3.13493 D77 -3.10468 0.00000 0.00000 -0.00000 -0.00000 -3.10469 D78 0.01752 0.00000 0.00000 -0.00000 -0.00000 0.01751 D79 -2.96514 -0.00000 0.00000 -0.00001 -0.00001 -2.96515 D80 0.17455 -0.00000 0.00000 -0.00001 -0.00001 0.17454 D81 0.19670 -0.00000 0.00000 -0.00001 -0.00001 0.19669 D82 -2.94679 -0.00000 0.00000 -0.00001 -0.00001 -2.94680 D83 -3.13481 -0.00000 0.00000 -0.00000 -0.00000 -3.13481 D84 0.02376 -0.00000 0.00000 -0.00000 -0.00000 0.02376 D85 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D86 -3.11593 -0.00000 0.00000 -0.00000 -0.00000 -3.11593 D87 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D88 -0.00585 -0.00000 0.00000 0.00000 0.00000 -0.00585 D89 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D90 3.13389 -0.00000 0.00000 0.00000 0.00000 3.13389 D91 -0.00289 -0.00000 0.00000 0.00000 0.00000 -0.00289 D92 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D93 3.12199 -0.00000 0.00000 0.00000 0.00000 3.12199 D94 -0.01371 -0.00000 0.00000 0.00000 0.00000 -0.01371 D95 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D96 3.14125 0.00000 0.00000 0.00000 0.00000 3.14126 D97 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D98 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D99 0.00395 0.00000 0.00000 -0.00000 -0.00000 0.00395 D100 -3.13892 0.00000 0.00000 -0.00000 -0.00000 -3.13892 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00195 -0.00000 0.00000 -0.00000 -0.00000 0.00195 D104 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D105 -3.13835 -0.00000 0.00000 -0.00000 -0.00000 -3.13835 D106 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.125149D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7841 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7007 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3414 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3591 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9662 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4145 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3595 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3164 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3197 -DE/DX = 0.0 ! ! R11 R(8,12) 1.35 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4361 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3371 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3453 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1625 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0809 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0799 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5467 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0884 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0936 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5687 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4724 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3973 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3957 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3894 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0834 -DE/DX = 0.0 ! ! R27 R(17,18) 1.4019 -DE/DX = 0.0 ! ! R28 R(18,19) 1.37 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0888 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3626 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3874 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0843 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3937 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0817 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4698 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4015 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4021 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3864 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0858 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4016 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0852 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4019 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4302 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3861 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0853 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0849 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7896 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.0877 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3141 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.0982 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.748 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.3503 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1901 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2641 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.4549 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1142 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.4291 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3743 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0649 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5607 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.8953 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5994 -DE/DX = 0.0 ! ! A17 A(8,13,43) 110.0851 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.2265 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0778 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.9627 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7691 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.3236 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1718 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.7911 -DE/DX = 0.0 ! ! A25 A(13,14,21) 112.854 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.9602 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.3873 -DE/DX = 0.0 ! ! A28 A(14,15,20) 120.9731 -DE/DX = 0.0 ! ! A29 A(16,15,20) 119.2703 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.4309 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.8781 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.4837 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.8156 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.8372 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.2378 -DE/DX = 0.0 ! ! A36 A(17,18,19) 116.8866 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.2867 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.6813 -DE/DX = 0.0 ! ! A39 A(18,19,20) 123.6826 -DE/DX = 0.0 ! ! A40 A(3,20,15) 119.0003 -DE/DX = 0.0 ! ! A41 A(3,20,19) 121.7296 -DE/DX = 0.0 ! ! A42 A(15,20,19) 119.162 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.5409 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.4423 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0134 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.5694 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.694 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.6705 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.4808 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.5944 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9105 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.8895 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.6804 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4209 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.7368 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1652 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.098 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7116 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.4234 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.8581 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7684 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.6067 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.6241 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9468 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9163 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1366 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8531 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.5948 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.552 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6199 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.7221 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.658 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9063 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9596 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.2321 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8359 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.2658 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.4646 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.1945 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -48.774 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 71.0427 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2619 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7859 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.8057 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.0703 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.8609 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -172.0534 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3723 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.1605 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 1.1081 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -178.7745 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 171.2924 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -8.5902 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.3481 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.2719 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -142.0971 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.9362 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.4437 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.6186 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6838 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5184 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.914 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8719 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1409 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -49.9985 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.5395 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.8087 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 69.0519 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.4891 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.6093 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -170.7486 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.7103 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -5.7908 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.7644 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.163 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.8105 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.6507 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3757 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.5165 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -171.7686 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.5495 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.1654 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.8473 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.4378 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.7012 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.0148 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.6069 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 173.0795 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.5349 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 177.822 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -171.4468 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.8403 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9552 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.7663 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 5.1779 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.6332 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1433 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 6.0769 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.7062 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -170.0736 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.3935 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.1828 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 173.3399 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.842 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.4341 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.7474 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.266 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.5525 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.7294 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6183 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -177.8854 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 1.0035 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -169.8907 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 10.0006 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 11.2694 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -168.8393 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.6113 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 1.3614 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.4974 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -178.5299 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.6357 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.3352 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.4702 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.5589 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.1655 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.828 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 178.8768 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.7857 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.1995 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9807 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.4664 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.3535 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.2261 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.847 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9544 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0276 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.112 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9177 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8142 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.1561 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.204380D+01 0.519483D+01 0.173281D+02 x -0.616276D-01 -0.156642D+00 -0.522501D+00 y -0.194026D+01 -0.493165D+01 -0.164502D+02 z 0.639311D+00 0.162497D+01 0.542031D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.395470D+03 0.586026D+02 0.652042D+02 aniso 0.534806D+03 0.792500D+02 0.881776D+02 xx 0.165461D+03 0.245187D+02 0.272808D+02 yx -0.319454D+02 -0.473383D+01 -0.526709D+01 yy 0.302652D+03 0.448484D+02 0.499006D+02 zx -0.271912D+02 -0.402932D+01 -0.448323D+01 zy -0.103494D+03 -0.153362D+02 -0.170639D+02 zz 0.718296D+03 0.106441D+03 0.118431D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.37136283 17.00524102 -5.06842520 9 -0.31068308 6.69634745 -12.51934401 9 5.59699530 14.60429033 -15.49308804 8 5.16706428 12.51090206 -7.73772453 1 3.36939529 12.43363352 -7.42742413 7 8.83820702 6.20045005 -10.51496535 7 8.83608830 9.28560151 -13.48293447 7 8.75385885 10.28980050 -11.13621483 7 3.75684693 20.25398978 -8.72327531 7 0.24104827 34.07887089 -7.05299351 6 8.89306537 6.83909485 -13.00285244 6 8.72957986 8.42127952 -9.39940402 6 8.34795726 12.95164421 -10.79715145 6 5.54406162 13.50941840 -10.18849875 6 3.84105243 12.13321578 -12.18694193 6 2.40565897 10.04409155 -11.44712818 6 1.06096999 8.69693174 -13.25562805 6 0.99736071 9.47949953 -15.78589403 6 2.49829014 11.48891008 -16.42803382 6 3.94605070 12.78685165 -14.73999044 6 4.92702593 16.21910730 -10.32469458 6 4.32944611 17.82323015 -8.33887858 6 3.61121989 20.04820752 -4.36757787 6 3.37591671 21.50977026 -6.54596059 6 2.72171978 24.20833754 -6.61103703 6 2.69277636 25.68812738 -4.41482390 6 2.05488574 28.22693480 -4.52038003 6 1.43774612 29.33219222 -6.84701600 6 1.47526490 27.87117886 -9.05651282 6 2.11452048 25.33412592 -8.93133051 6 0.77800847 31.95063624 -6.96269951 1 8.99177590 5.46049242 -14.50695592 1 8.62941430 8.78686857 -7.39428371 1 2.43222699 9.33999819 -9.52489970 1 -0.31076904 8.57034943 -17.08802479 1 4.90846404 17.09131580 -12.17867736 1 3.33242985 20.63064134 -2.42819054 1 3.19979135 24.86894912 -2.60327355 1 2.03860312 29.37107054 -2.81849855 1 1.00007953 28.73918304 -10.85299417 1 2.15385907 24.18112911 -10.62604292 1 8.89747844 13.89174024 -12.54201314 1 9.49621636 13.65036517 -9.22738123 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.204380D+01 0.519483D+01 0.173281D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.204380D+01 0.519483D+01 0.173281D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.395470D+03 0.586026D+02 0.652042D+02 aniso 0.534806D+03 0.792500D+02 0.881776D+02 xx 0.165918D+03 0.245865D+02 0.273562D+02 yx -0.197494D+02 -0.292656D+01 -0.325624D+01 yy 0.617144D+03 0.914512D+02 0.101753D+03 zx 0.335330D+02 0.496907D+01 0.552884D+01 zy 0.207068D+03 0.306842D+02 0.341408D+02 zz 0.403348D+03 0.597700D+02 0.665031D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPF\6-31G(d,p)\C21H13F2N5O1S1 \JACOL\27-Jul-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPF/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1962785946,5.3168720101, 7.7736753801\F,-0.0417950665,7.4038026333,1.2867596765\F,3.0384513171, 10.1414437164,4.8614849149\O,2.7115057894,5.9030710045,5.0867112677\H, 1.7568194461,5.755110228,5.0705732453\N,4.7699751757,6.209032143,1.515 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Elapsed time: 0 days 0 hours 41 minutes 58.8 seconds. File lengths (MBytes): RWF= 1303 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 27 08:35:15 2023.